(5R)-5-[2-(benzenesulfonyl)ethyl]-2-[(3S)-3,5-dimethylhepta-5,6-dienyl]-3-methylideneoxolane;[(3S)-1-[(5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-yl] 4-nitrobenzoate;dimethylphosphorylmethylsulfonylbenzene;[(3S)-1-[(5R)-5-formyl-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-yl] 4-nitrobenzoate

C77H97N2O19PS2 — CID 159448080

IUPAC(5R)-5-[2-(benzenesulfonyl)ethyl]-2-[(3S)-3,5-dimethylhepta-5,6-dienyl]-3-methylideneoxolane;[(3S)-1-[(5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-yl] 4-nitrobenzoate;dimethylphosphorylmethylsulfonylbenzene;[(3S)-1-[(5R)-5-formyl-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-yl] 4-nitrobenzoate
SMILESC=C=C(C)C[C@@H](C)CCC1O[C@@H](CCS(=O)(=O)c2ccccc2)CC1=C.C=C=C(C)C[C@H](CCC1O[C@@H](C=O)CC1=C)OC(=O)c1ccc([N+](=O)[O-])cc1.C=C=C(C)C[C@H](CCC1O[C@@H]([C@H]2COC(C)(C)O2)CC1=C)OC(=O)c1ccc([N+](=O)[O-])cc1.CP(C)(=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C25H31NO7.C22H30O3S.C21H23NO6.C9H13O3PS/c1-6-16(2)13-20(31-24(27)18-7-9-19(10-8-18)26(28)29)11-12-21-17(3)14-22(32-21)23-15-30-25(4,5)33-23;1-5-17(2)15-18(3)11-12-22-19(4)16-20(25-22)13-14-26(23,24)21-9-7-6-8-10-21;1-4-14(2)11-18(9-10-20-15(3)12-19(13-23)27-20)28-21(24)16-5-7-17(8-6-16)22(25)26;1-13(2,10)8-14(11,12)9-6-4-3-5-7-9/h7-10,20-23H,1,3,11-15H2,2,4-5H3;6-10,18,20,22H,1,4,11-16H2,2-3H3;5-8,13,18-20H,1,3,9-12H2,2H3;3-7H,8H2,1-2H3/t20-,21?,22+,23+;18-,20-,22?;18-,19+,20?;/m000./s1
InChIKeyLSZZPZSXQJYABY-ZEDIPODKSA-N
MW1449.73 g/mol
LogP15.96
Rot. Bonds30

About (5R)-5-[2-(benzenesulfonyl)ethyl]-2-[(3S)-3,5-dimethylhepta-5,6-dienyl]-3-methylideneoxolane;[(3S)-1-[(5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-yl] 4-nitrobenzoate;dimethylphosphorylmethylsulfonylbenzene;[(3S)-1-[(5R)-5-formyl-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-yl] 4-nitrobenzoate

(5R)-5-[2-(benzenesulfonyl)ethyl]-2-[(3S)-3,5-dimethylhepta-5,6-dienyl]-3-methylideneoxolane;[(3S)-1-[(5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-yl] 4-nitrobenzoate;dimethylphosphorylmethylsulfonylbenzene;[(3S)-1-[(5R)-5-formyl-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-yl] 4-nitrobenzoate (PubChem CID 159448080) has the molecular formula C77H97N2O19PS2 and a molecular weight of 1449.73 g/mol. Its IUPAC name is (5R)-5-[2-(benzenesulfonyl)ethyl]-2-[(3S)-3,5-dimethylhepta-5,6-dienyl]-3-methylideneoxolane;[(3S)-1-[(5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-yl] 4-nitrobenzoate;dimethylphosphorylmethylsulfonylbenzene;[(3S)-1-[(5R)-5-formyl-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name(5R)-5-[2-(benzenesulfonyl)ethyl]-2-[(3S)-3,5-dimethylhepta-5,6-dienyl]-3-methylideneoxolane;[(3S)-1-[(5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-yl] 4-nitrobenzoate;dimethylphosphorylmethylsulfonylbenzene;[(3S)-1-[(5R)-5-formyl-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-yl] 4-nitrobenzoate
PubChem CID159448080
Molecular FormulaC77H97N2O19PS2
Molecular Weight1449.73 g/mol
Exact Mass1448.59
IUPAC Name(5R)-5-[2-(benzenesulfonyl)ethyl]-2-[(3S)-3,5-dimethylhepta-5,6-dienyl]-3-methylideneoxolane;[(3S)-1-[(5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-yl] 4-nitrobenzoate;dimethylphosphorylmethylsulfonylbenzene;[(3S)-1-[(5R)-5-formyl-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-yl] 4-nitrobenzoate
SMILESC=C=C(C)C[C@@H](C)CCC1O[C@@H](CCS(=O)(=O)c2ccccc2)CC1=C.C=C=C(C)C[C@H](CCC1O[C@@H](C=O)CC1=C)OC(=O)c1ccc([N+](=O)[O-])cc1.C=C=C(C)C[C@H](CCC1O[C@@H]([C@H]2COC(C)(C)O2)CC1=C)OC(=O)c1ccc([N+](=O)[O-])cc1.CP(C)(=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C25H31NO7.C22H30O3S.C21H23NO6.C9H13O3PS/c1-6-16(2)13-20(31-24(27)18-7-9-19(10-8-18)26(28)29)11-12-21-17(3)14-22(32-21)23-15-30-25(4,5)33-23;1-5-17(2)15-18(3)11-12-22-19(4)16-20(25-22)13-14-26(23,24)21-9-7-6-8-10-21;1-4-14(2)11-18(9-10-20-15(3)12-19(13-23)27-20)28-21(24)16-5-7-17(8-6-16)22(25)26;1-13(2,10)8-14(11,12)9-6-4-3-5-7-9/h7-10,20-23H,1,3,11-15H2,2,4-5H3;6-10,18,20,22H,1,4,11-16H2,2-3H3;5-8,13,18-20H,1,3,9-12H2,2H3;3-7H,8H2,1-2H3/t20-,21?,22+,23+;18-,20-,22?;18-,19+,20?;/m000./s1
InChIKeyLSZZPZSXQJYABY-ZEDIPODKSA-N
XLogP15.96
TPSA287.45 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds30
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001449.73
LogP ≤ 515.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (5R)-5-[2-(benzenesulfonyl)ethyl]-2-[(3S)-3,5-dimethylhepta-5,6-dienyl]-3-methylideneoxolane;[(3S)-1-[(5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-yl] 4-nitrobenzoate;dimethylphosphorylmethylsulfonylbenzene;[(3S)-1-[(5R)-5-formyl-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-yl] 4-nitrobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[2-(benzenesulfonyl)ethyl]-2-[(3S)-3,5-dimethylhepta-5,6-dienyl]-3-methylideneoxolane;[(3S)-1-[(5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-yl] 4-nitrobenzoate;dimethylphosphorylmethylsulfonylbenzene;[(3S)-1-[(5R)-5-formyl-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-yl] 4-nitrobenzoate?
The IUPAC name of (5R)-5-[2-(benzenesulfonyl)ethyl]-2-[(3S)-3,5-dimethylhepta-5,6-dienyl]-3-methylideneoxolane;[(3S)-1-[(5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-yl] 4-nitrobenzoate;dimethylphosphorylmethylsulfonylbenzene;[(3S)-1-[(5R)-5-formyl-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-yl] 4-nitrobenzoate (CID 159448080) is (5R)-5-[2-(benzenesulfonyl)ethyl]-2-[(3S)-3,5-dimethylhepta-5,6-dienyl]-3-methylideneoxolane;[(3S)-1-[(5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-yl] 4-nitrobenzoate;dimethylphosphorylmethylsulfonylbenzene;[(3S)-1-[(5R)-5-formyl-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-yl] 4-nitrobenzoate.
What is the SMILES notation for (5R)-5-[2-(benzenesulfonyl)ethyl]-2-[(3S)-3,5-dimethylhepta-5,6-dienyl]-3-methylideneoxolane;[(3S)-1-[(5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-yl] 4-nitrobenzoate;dimethylphosphorylmethylsulfonylbenzene;[(3S)-1-[(5R)-5-formyl-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-yl] 4-nitrobenzoate?
The canonical SMILES for (5R)-5-[2-(benzenesulfonyl)ethyl]-2-[(3S)-3,5-dimethylhepta-5,6-dienyl]-3-methylideneoxolane;[(3S)-1-[(5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-yl] 4-nitrobenzoate;dimethylphosphorylmethylsulfonylbenzene;[(3S)-1-[(5R)-5-formyl-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-yl] 4-nitrobenzoate is C=C=C(C)C[C@@H](C)CCC1O[C@@H](CCS(=O)(=O)c2ccccc2)CC1=C.C=C=C(C)C[C@H](CCC1O[C@@H](C=O)CC1=C)OC(=O)c1ccc([N+](=O)[O-])cc1.C=C=C(C)C[C@H](CCC1O[C@@H]([C@H]2COC(C)(C)O2)CC1=C)OC(=O)c1ccc([N+](=O)[O-])cc1.CP(C)(=O)CS(=O)(=O)c1ccccc1.
What is the InChIKey of (5R)-5-[2-(benzenesulfonyl)ethyl]-2-[(3S)-3,5-dimethylhepta-5,6-dienyl]-3-methylideneoxolane;[(3S)-1-[(5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-yl] 4-nitrobenzoate;dimethylphosphorylmethylsulfonylbenzene;[(3S)-1-[(5R)-5-formyl-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-yl] 4-nitrobenzoate?
The InChIKey is LSZZPZSXQJYABY-ZEDIPODKSA-N. The full InChI is InChI=1S/C25H31NO7.C22H30O3S.C21H23NO6.C9H13O3PS/c1-6-16(2)13-20(31-24(27)18-7-9-19(10-8-18)26(28)29)11-12-21-17(3)14-22(32-21)23-15-30-25(4,5)33-23;1-5-17(2)15-18(3)11-12-22-19(4)16-20(25-22)13-14-26(23,24)21-9-7-6-8-10-21;1-4-14(2)11-18(9-10-20-15(3)12-19(13-23)27-20)28-21(24)16-5-7-17(8-6-16)22(25)26;1-13(2,10)8-14(11,12)9-6-4-3-5-7-9/h7-10,20-23H,1,3,11-15H2,2,4-5H3;6-10,18,20,22H,1,4,11-16H2,2-3H3;5-8,13,18-20H,1,3,9-12H2,2H3;3-7H,8H2,1-2H3/t20-,21?,22+,23+;18-,20-,22?;18-,19+,20?;/m000./s1.
What are the key properties of (5R)-5-[2-(benzenesulfonyl)ethyl]-2-[(3S)-3,5-dimethylhepta-5,6-dienyl]-3-methylideneoxolane;[(3S)-1-[(5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-yl] 4-nitrobenzoate;dimethylphosphorylmethylsulfonylbenzene;[(3S)-1-[(5R)-5-formyl-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-yl] 4-nitrobenzoate?
(5R)-5-[2-(benzenesulfonyl)ethyl]-2-[(3S)-3,5-dimethylhepta-5,6-dienyl]-3-methylideneoxolane;[(3S)-1-[(5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-yl] 4-nitrobenzoate;dimethylphosphorylmethylsulfonylbenzene;[(3S)-1-[(5R)-5-formyl-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-yl] 4-nitrobenzoate has a molecular weight of 1449.73 g/mol, XLogP of 15.96, 30 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[2-(benzenesulfonyl)ethyl]-2-[(3S)-3,5-dimethylhepta-5,6-dienyl]-3-methylideneoxolane;[(3S)-1-[(5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-yl] 4-nitrobenzoate;dimethylphosphorylmethylsulfonylbenzene;[(3S)-1-[(5R)-5-formyl-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-yl] 4-nitrobenzoate is sourced from PubChem (CID 159448080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).