(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-6-((1,2,3,4,5,6-14C6)cyclohexatrienyl)-5-methyl-3-methylidenehexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

C35H46O14 — CID 10101258

IUPAC(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-6-((1,2,3,4,5,6-14C6)cyclohexatrienyl)-5-methyl-3-methylidenehexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
SMILESC=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)C[14c]1[14cH][14cH][14cH][14cH][14cH]1
InChIInChI=1S/C35H46O14/c1-7-19(2)17-20(3)13-14-25(37)47-28-27(38)33(48-29(30(39)40)34(45,31(41)42)35(28,49-33)32(43)44)16-15-21(4)26(46-23(6)36)22(5)18-24-11-9-8-10-12-24/h8-14,19-20,22,26-29,38,45H,4,7,15-18H2,1-3,5-6H3,(H,39,40)(H,41,42)(H,43,44)/b14-13+/t19-,20+,22+,26+,27+,28+,29+,33-,34+,35-/m0/s1/i8+2,9+2,10+2,11+2,12+2,24+2
InChIKeyDFKDOZMCHOGOBR-YXCOZNKVSA-N
MW702.69 g/mol
LogP2.88
Rot. Bonds17

About (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-6-((1,2,3,4,5,6-14C6)cyclohexatrienyl)-5-methyl-3-methylidenehexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-6-((1,2,3,4,5,6-14C6)cyclohexatrienyl)-5-methyl-3-methylidenehexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (PubChem CID 10101258) has the molecular formula C35H46O14 and a molecular weight of 702.69 g/mol. Its IUPAC name is (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-6-((1,2,3,4,5,6-14C6)cyclohexatrienyl)-5-methyl-3-methylidenehexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid.

Molecular Properties

Compound Name(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-6-((1,2,3,4,5,6-14C6)cyclohexatrienyl)-5-methyl-3-methylidenehexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
PubChem CID10101258
Molecular FormulaC35H46O14
Molecular Weight702.69 g/mol
Exact Mass702.31
IUPAC Name(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-6-((1,2,3,4,5,6-14C6)cyclohexatrienyl)-5-methyl-3-methylidenehexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
SMILESC=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)C[14c]1[14cH][14cH][14cH][14cH][14cH]1
InChIInChI=1S/C35H46O14/c1-7-19(2)17-20(3)13-14-25(37)47-28-27(38)33(48-29(30(39)40)34(45,31(41)42)35(28,49-33)32(43)44)16-15-21(4)26(46-23(6)36)22(5)18-24-11-9-8-10-12-24/h8-14,19-20,22,26-29,38,45H,4,7,15-18H2,1-3,5-6H3,(H,39,40)(H,41,42)(H,43,44)/b14-13+/t19-,20+,22+,26+,27+,28+,29+,33-,34+,35-/m0/s1/i8+2,9+2,10+2,11+2,12+2,24+2
InChIKeyDFKDOZMCHOGOBR-YXCOZNKVSA-N
XLogP2.88
TPSA223.42 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.69
LogP ≤ 52.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-6-((1,2,3,4,5,6-14C6)cyclohexatrienyl)-5-methyl-3-methylidenehexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-6-((1,2,3,4,5,6-14C6)cyclohexatrienyl)-5-methyl-3-methylidenehexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?
The IUPAC name of (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-6-((1,2,3,4,5,6-14C6)cyclohexatrienyl)-5-methyl-3-methylidenehexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (CID 10101258) is (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-6-((1,2,3,4,5,6-14C6)cyclohexatrienyl)-5-methyl-3-methylidenehexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid.
What is the SMILES notation for (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-6-((1,2,3,4,5,6-14C6)cyclohexatrienyl)-5-methyl-3-methylidenehexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?
The canonical SMILES for (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-6-((1,2,3,4,5,6-14C6)cyclohexatrienyl)-5-methyl-3-methylidenehexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid is C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)C[14c]1[14cH][14cH][14cH][14cH][14cH]1.
What is the InChIKey of (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-6-((1,2,3,4,5,6-14C6)cyclohexatrienyl)-5-methyl-3-methylidenehexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?
The InChIKey is DFKDOZMCHOGOBR-YXCOZNKVSA-N. The full InChI is InChI=1S/C35H46O14/c1-7-19(2)17-20(3)13-14-25(37)47-28-27(38)33(48-29(30(39)40)34(45,31(41)42)35(28,49-33)32(43)44)16-15-21(4)26(46-23(6)36)22(5)18-24-11-9-8-10-12-24/h8-14,19-20,22,26-29,38,45H,4,7,15-18H2,1-3,5-6H3,(H,39,40)(H,41,42)(H,43,44)/b14-13+/t19-,20+,22+,26+,27+,28+,29+,33-,34+,35-/m0/s1/i8+2,9+2,10+2,11+2,12+2,24+2.
What are the key properties of (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-6-((1,2,3,4,5,6-14C6)cyclohexatrienyl)-5-methyl-3-methylidenehexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?
(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-6-((1,2,3,4,5,6-14C6)cyclohexatrienyl)-5-methyl-3-methylidenehexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid has a molecular weight of 702.69 g/mol, XLogP of 2.88, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-6-((1,2,3,4,5,6-14C6)cyclohexatrienyl)-5-methyl-3-methylidenehexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid is sourced from PubChem (CID 10101258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).