[1-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-(2,3-dibenzoyloxypropyl)-4-methoxyoxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-yl] 3,5-dinitrobenzoate

C43H42N2O14S — CID 155210665

IUPAC[1-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-(2,3-dibenzoyloxypropyl)-4-methoxyoxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-yl] 3,5-dinitrobenzoate
SMILESC=C(C)C(=C)C(C[C@@H]1O[C@H](CC(COC(=O)c2ccccc2)OC(=O)c2ccccc2)[C@H](OC)[C@H]1CS(=O)(=O)c1ccccc1)OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C43H42N2O14S/c1-27(2)28(3)37(59-43(48)31-20-32(44(49)50)22-33(21-31)45(51)52)24-38-36(26-60(53,54)35-18-12-7-13-19-35)40(55-4)39(58-38)23-34(57-42(47)30-16-10-6-11-17-30)25-56-41(46)29-14-8-5-9-15-29/h5-22,34,36-40H,1,3,23-26H2,2,4H3/t34?,36-,37?,38-,39+,40+/m0/s1
InChIKeyJBBUNKMUKYDVQG-UCRLUGDYSA-N
MW842.88 g/mol
LogP6.90
Rot. Bonds19

About [1-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-(2,3-dibenzoyloxypropyl)-4-methoxyoxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-yl] 3,5-dinitrobenzoate

[1-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-(2,3-dibenzoyloxypropyl)-4-methoxyoxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-yl] 3,5-dinitrobenzoate (PubChem CID 155210665) has the molecular formula C43H42N2O14S and a molecular weight of 842.88 g/mol. Its IUPAC name is [1-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-(2,3-dibenzoyloxypropyl)-4-methoxyoxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-yl] 3,5-dinitrobenzoate.

Molecular Properties

Compound Name[1-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-(2,3-dibenzoyloxypropyl)-4-methoxyoxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-yl] 3,5-dinitrobenzoate
PubChem CID155210665
Molecular FormulaC43H42N2O14S
Molecular Weight842.88 g/mol
Exact Mass842.24
IUPAC Name[1-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-(2,3-dibenzoyloxypropyl)-4-methoxyoxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-yl] 3,5-dinitrobenzoate
SMILESC=C(C)C(=C)C(C[C@@H]1O[C@H](CC(COC(=O)c2ccccc2)OC(=O)c2ccccc2)[C@H](OC)[C@H]1CS(=O)(=O)c1ccccc1)OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C43H42N2O14S/c1-27(2)28(3)37(59-43(48)31-20-32(44(49)50)22-33(21-31)45(51)52)24-38-36(26-60(53,54)35-18-12-7-13-19-35)40(55-4)39(58-38)23-34(57-42(47)30-16-10-6-11-17-30)25-56-41(46)29-14-8-5-9-15-29/h5-22,34,36-40H,1,3,23-26H2,2,4H3/t34?,36-,37?,38-,39+,40+/m0/s1
InChIKeyJBBUNKMUKYDVQG-UCRLUGDYSA-N
XLogP6.90
TPSA217.78 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500842.88
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[3-[(2R,3R,5S)-4-(benzenesulfonylmethyl)-5-[[6-[3-(2,2-dimethylpropanoyloxy)propyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]-2-benzoyloxypropyl] benzoate
CID 118056817
[(2R)-1-[(2S,3R,4R,5R)-5-[(2R)-2-benzoyloxybutyl]-3-benzyl-4-methyloxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-yl] 3,5-dinitrobenzoate;(2S)-1-[(2S,3R,4R,5R)-3-benzyl-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-ol;3,5-dinitrobenzoic acid;bis(sulfur dioxide)
CID 158886400
[(2S)-3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzoyloxypropyl] benzoate
CID 155130367
[(2S)-3-[(2R,3R,4R,5S)-4-(benzenesulfonylmethyl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]-2-benzoyloxypropyl] benzoate;[(2S)-2-benzoyloxy-3-[(2R,3R,5S)-4-benzylidene-3-hydroxy-5-prop-2-enyloxolan-2-yl]propyl] benzoate;sulfur dioxide
CID 162118636
[2-benzoyloxy-3-[(2R,3S,4R,5S)-4-ethyl-3-(hydroxymethyl)-5-(2-oxoethyl)oxolan-2-yl]propyl] benzoate
CID 160546023
[(2S)-2-acetyloxy-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[(2S,4R,6S)-8-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-6-chloro-2-hydroxy-4-methyl-3-methylideneoctyl]-3-methoxyoxolan-2-yl]propyl] acetate
CID 102418601
[(2S)-1-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-tert-butyl-dimethylsilane;(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]propane-1,2-diol
CID 161407322
[(2S)-2-benzoyloxy-3-[(2R,3R,4S,5S)-4-[3-[(1S,3R,4S,5R,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-(2-oxoethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-2-oxopropyl]-5-(2,2-dimethoxyethyl)-3-methoxyoxolan-2-yl]propyl] benzoate
CID 178184720
[(2S)-2-benzoyloxy-3-methoxypropyl] benzoate
CID 14483657
(3-methyl-2-nitrobut-3-enyl) benzoate
CID 15931042
[(2S)-2-benzoyloxy-3-[(2R,3R,4Z,5S)-4-[(4-methylphenyl)sulfonylmethylidene]-3-phenylmethoxy-5-prop-2-enyloxolan-2-yl]propyl] benzoate
CID 102221808
[(2R)-2-benzoyloxy-3-[(2R,3R,4S,5S)-4-hydroxy-3-phenylmethoxy-5-prop-2-enyloxolan-2-yl]propyl] benzoate;(2S,3S,4R,5R)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-phenylmethoxy-2-prop-2-enyloxolan-3-ol
CID 157286686

Frequently Asked Questions

What is the IUPAC name of [1-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-(2,3-dibenzoyloxypropyl)-4-methoxyoxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-yl] 3,5-dinitrobenzoate?
The IUPAC name of [1-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-(2,3-dibenzoyloxypropyl)-4-methoxyoxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-yl] 3,5-dinitrobenzoate (CID 155210665) is [1-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-(2,3-dibenzoyloxypropyl)-4-methoxyoxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-yl] 3,5-dinitrobenzoate.
What is the SMILES notation for [1-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-(2,3-dibenzoyloxypropyl)-4-methoxyoxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-yl] 3,5-dinitrobenzoate?
The canonical SMILES for [1-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-(2,3-dibenzoyloxypropyl)-4-methoxyoxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-yl] 3,5-dinitrobenzoate is C=C(C)C(=C)C(C[C@@H]1O[C@H](CC(COC(=O)c2ccccc2)OC(=O)c2ccccc2)[C@H](OC)[C@H]1CS(=O)(=O)c1ccccc1)OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of [1-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-(2,3-dibenzoyloxypropyl)-4-methoxyoxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-yl] 3,5-dinitrobenzoate?
The InChIKey is JBBUNKMUKYDVQG-UCRLUGDYSA-N. The full InChI is InChI=1S/C43H42N2O14S/c1-27(2)28(3)37(59-43(48)31-20-32(44(49)50)22-33(21-31)45(51)52)24-38-36(26-60(53,54)35-18-12-7-13-19-35)40(55-4)39(58-38)23-34(57-42(47)30-16-10-6-11-17-30)25-56-41(46)29-14-8-5-9-15-29/h5-22,34,36-40H,1,3,23-26H2,2,4H3/t34?,36-,37?,38-,39+,40+/m0/s1.
What are the key properties of [1-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-(2,3-dibenzoyloxypropyl)-4-methoxyoxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-yl] 3,5-dinitrobenzoate?
[1-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-(2,3-dibenzoyloxypropyl)-4-methoxyoxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-yl] 3,5-dinitrobenzoate has a molecular weight of 842.88 g/mol, XLogP of 6.90, 19 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-(2,3-dibenzoyloxypropyl)-4-methoxyoxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-yl] 3,5-dinitrobenzoate is sourced from PubChem (CID 155210665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).