4-[(1R,2S,3R,4S,5R,6S,9S,10R,11R,12R,13R,14S)-4,13-bis(1,3-benzodioxol-5-ylmethyl)-12-(carboxymethyl)-5-pentacyclo[8.4.2.02,9.03,6.011,14]hexadeca-7,15-dienyl]butanoic acid

C38H40O8 — CID 163161355

IUPAC4-[(1R,2S,3R,4S,5R,6S,9S,10R,11R,12R,13R,14S)-4,13-bis(1,3-benzodioxol-5-ylmethyl)-12-(carboxymethyl)-5-pentacyclo[8.4.2.02,9.03,6.011,14]hexadeca-7,15-dienyl]butanoic acid
SMILESO=C(O)CCC[C@H]1[C@@H]2C=C[C@H]3[C@H]4C=C[C@@H]([C@H]3[C@@H]2[C@H]1Cc1ccc2c(c1)OCO2)[C@@H]1[C@H](Cc2ccc3c(c2)OCO3)[C@@H](CC(=O)O)[C@H]41
InChIInChI=1S/C38H40O8/c39-33(40)3-1-2-21-22-6-7-23-24-8-9-25(35(23)36(22)26(21)12-19-4-10-29-31(14-19)45-17-43-29)38-27(28(37(24)38)16-34(41)42)13-20-5-11-30-32(15-20)46-18-44-30/h4-11,14-15,21-28,35-38H,1-3,12-13,16-18H2,(H,39,40)(H,41,42)/t21-,22-,23-,24+,25-,26-,27+,28+,35-,36-,37-,38+/m0/s1
InChIKeyRDAOBUMGAVJMJG-VEIJKRFUSA-N
MW624.73 g/mol
LogP6.23
Rot. Bonds10

About 4-[(1R,2S,3R,4S,5R,6S,9S,10R,11R,12R,13R,14S)-4,13-bis(1,3-benzodioxol-5-ylmethyl)-12-(carboxymethyl)-5-pentacyclo[8.4.2.02,9.03,6.011,14]hexadeca-7,15-dienyl]butanoic acid

4-[(1R,2S,3R,4S,5R,6S,9S,10R,11R,12R,13R,14S)-4,13-bis(1,3-benzodioxol-5-ylmethyl)-12-(carboxymethyl)-5-pentacyclo[8.4.2.02,9.03,6.011,14]hexadeca-7,15-dienyl]butanoic acid (PubChem CID 163161355) has the molecular formula C38H40O8 and a molecular weight of 624.73 g/mol. Its IUPAC name is 4-[(1R,2S,3R,4S,5R,6S,9S,10R,11R,12R,13R,14S)-4,13-bis(1,3-benzodioxol-5-ylmethyl)-12-(carboxymethyl)-5-pentacyclo[8.4.2.02,9.03,6.011,14]hexadeca-7,15-dienyl]butanoic acid.

Molecular Properties

Compound Name4-[(1R,2S,3R,4S,5R,6S,9S,10R,11R,12R,13R,14S)-4,13-bis(1,3-benzodioxol-5-ylmethyl)-12-(carboxymethyl)-5-pentacyclo[8.4.2.02,9.03,6.011,14]hexadeca-7,15-dienyl]butanoic acid
PubChem CID163161355
Molecular FormulaC38H40O8
Molecular Weight624.73 g/mol
Exact Mass624.27
IUPAC Name4-[(1R,2S,3R,4S,5R,6S,9S,10R,11R,12R,13R,14S)-4,13-bis(1,3-benzodioxol-5-ylmethyl)-12-(carboxymethyl)-5-pentacyclo[8.4.2.02,9.03,6.011,14]hexadeca-7,15-dienyl]butanoic acid
SMILESO=C(O)CCC[C@H]1[C@@H]2C=C[C@H]3[C@H]4C=C[C@@H]([C@H]3[C@@H]2[C@H]1Cc1ccc2c(c1)OCO2)[C@@H]1[C@H](Cc2ccc3c(c2)OCO3)[C@@H](CC(=O)O)[C@H]41
InChIInChI=1S/C38H40O8/c39-33(40)3-1-2-21-22-6-7-23-24-8-9-25(35(23)36(22)26(21)12-19-4-10-29-31(14-19)45-17-43-29)38-27(28(37(24)38)16-34(41)42)13-20-5-11-30-32(15-20)46-18-44-30/h4-11,14-15,21-28,35-38H,1-3,12-13,16-18H2,(H,39,40)(H,41,42)/t21-,22-,23-,24+,25-,26-,27+,28+,35-,36-,37-,38+/m0/s1
InChIKeyRDAOBUMGAVJMJG-VEIJKRFUSA-N
XLogP6.23
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.73
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(1R,2S,3R,4S,5R,6S,9S,10R,11R,12R,13R,14S)-4,13-bis(1,3-benzodioxol-5-ylmethyl)-12-(carboxymethyl)-5-pentacyclo[8.4.2.02,9.03,6.011,14]hexadeca-7,15-dienyl]butanoic acid with MolForge

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Related Compounds

(1R,2R,3R,4S,5S,7S,8R,9S)-4-[3-(1,3-benzodioxol-5-yl)propyl]tetracyclo[5.4.0.02,5.03,9]undec-10-ene-8-carboxylic acid
CID 56675688
2-[(3S,4S)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-yl]acetic acid
CID 127034045
(1S,2R,3R,6R,7R,10S,11S,12S)-2-(1,3-benzodioxol-5-ylmethyl)tetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylic acid
CID 102190919
2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride
CID 67706541
2-[(1S,2S,3R,6R,7R,10S,11S,12S)-7-(1,3-benzodioxol-5-yl)-2-tetracyclo[8.2.1.03,12.06,11]trideca-4,8-dienyl]acetic acid
CID 162930501
(1S,2S,3R,6S,7R,10S,11S,12S)-2-[5-(1,3-benzodioxol-5-yl)pentyl]tetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylic acid
CID 162973353
(2R,3R)-2,3-bis(1,3-benzodioxol-5-ylmethyl)hexanedioic acid
CID 172870223
5-amino-5-(1,3-benzodioxol-5-yl)pentanoic acid
CID 82367144
acetic acid;3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-ol
CID 71402885
3-(1,3-benzodioxol-5-yl)-2-sulfanylidenepropanoic acid
CID 601441
methyl (1S,2R,3R,6R,7R,10S,11S,12S)-2-[5-(1,3-benzodioxol-5-yl)pentyl]tetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylate
CID 102283171
3-[(4R)-1-(1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]propanoic acid
CID 51841514

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S,3R,4S,5R,6S,9S,10R,11R,12R,13R,14S)-4,13-bis(1,3-benzodioxol-5-ylmethyl)-12-(carboxymethyl)-5-pentacyclo[8.4.2.02,9.03,6.011,14]hexadeca-7,15-dienyl]butanoic acid?
The IUPAC name of 4-[(1R,2S,3R,4S,5R,6S,9S,10R,11R,12R,13R,14S)-4,13-bis(1,3-benzodioxol-5-ylmethyl)-12-(carboxymethyl)-5-pentacyclo[8.4.2.02,9.03,6.011,14]hexadeca-7,15-dienyl]butanoic acid (CID 163161355) is 4-[(1R,2S,3R,4S,5R,6S,9S,10R,11R,12R,13R,14S)-4,13-bis(1,3-benzodioxol-5-ylmethyl)-12-(carboxymethyl)-5-pentacyclo[8.4.2.02,9.03,6.011,14]hexadeca-7,15-dienyl]butanoic acid.
What is the SMILES notation for 4-[(1R,2S,3R,4S,5R,6S,9S,10R,11R,12R,13R,14S)-4,13-bis(1,3-benzodioxol-5-ylmethyl)-12-(carboxymethyl)-5-pentacyclo[8.4.2.02,9.03,6.011,14]hexadeca-7,15-dienyl]butanoic acid?
The canonical SMILES for 4-[(1R,2S,3R,4S,5R,6S,9S,10R,11R,12R,13R,14S)-4,13-bis(1,3-benzodioxol-5-ylmethyl)-12-(carboxymethyl)-5-pentacyclo[8.4.2.02,9.03,6.011,14]hexadeca-7,15-dienyl]butanoic acid is O=C(O)CCC[C@H]1[C@@H]2C=C[C@H]3[C@H]4C=C[C@@H]([C@H]3[C@@H]2[C@H]1Cc1ccc2c(c1)OCO2)[C@@H]1[C@H](Cc2ccc3c(c2)OCO3)[C@@H](CC(=O)O)[C@H]41.
What is the InChIKey of 4-[(1R,2S,3R,4S,5R,6S,9S,10R,11R,12R,13R,14S)-4,13-bis(1,3-benzodioxol-5-ylmethyl)-12-(carboxymethyl)-5-pentacyclo[8.4.2.02,9.03,6.011,14]hexadeca-7,15-dienyl]butanoic acid?
The InChIKey is RDAOBUMGAVJMJG-VEIJKRFUSA-N. The full InChI is InChI=1S/C38H40O8/c39-33(40)3-1-2-21-22-6-7-23-24-8-9-25(35(23)36(22)26(21)12-19-4-10-29-31(14-19)45-17-43-29)38-27(28(37(24)38)16-34(41)42)13-20-5-11-30-32(15-20)46-18-44-30/h4-11,14-15,21-28,35-38H,1-3,12-13,16-18H2,(H,39,40)(H,41,42)/t21-,22-,23-,24+,25-,26-,27+,28+,35-,36-,37-,38+/m0/s1.
What are the key properties of 4-[(1R,2S,3R,4S,5R,6S,9S,10R,11R,12R,13R,14S)-4,13-bis(1,3-benzodioxol-5-ylmethyl)-12-(carboxymethyl)-5-pentacyclo[8.4.2.02,9.03,6.011,14]hexadeca-7,15-dienyl]butanoic acid?
4-[(1R,2S,3R,4S,5R,6S,9S,10R,11R,12R,13R,14S)-4,13-bis(1,3-benzodioxol-5-ylmethyl)-12-(carboxymethyl)-5-pentacyclo[8.4.2.02,9.03,6.011,14]hexadeca-7,15-dienyl]butanoic acid has a molecular weight of 624.73 g/mol, XLogP of 6.23, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S,3R,4S,5R,6S,9S,10R,11R,12R,13R,14S)-4,13-bis(1,3-benzodioxol-5-ylmethyl)-12-(carboxymethyl)-5-pentacyclo[8.4.2.02,9.03,6.011,14]hexadeca-7,15-dienyl]butanoic acid is sourced from PubChem (CID 163161355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).