3-oxo-3-[[(1S,2R,6R,7S,10R,13S)-2,6,12-trimethyl-6-tetracyclo[11.2.1.01,10.02,7]hexadec-11-enyl]methoxy]propanoic acid

C23H34O4 — CID 163072345

IUPAC3-oxo-3-[[(1S,2R,6R,7S,10R,13S)-2,6,12-trimethyl-6-tetracyclo[11.2.1.01,10.02,7]hexadec-11-enyl]methoxy]propanoic acid
SMILESCC1=C[C@H]2CC[C@@H]3[C@](C)(COC(=O)CC(=O)O)CCC[C@@]3(C)[C@]23CC[C@H]1C3
InChIInChI=1S/C23H34O4/c1-15-11-17-5-6-18-21(2,14-27-20(26)12-19(24)25)8-4-9-22(18,3)23(17)10-7-16(15)13-23/h11,16-18H,4-10,12-14H2,1-3H3,(H,24,25)/t16-,17+,18+,21-,22+,23-/m0/s1
InChIKeyISUWFQVXZCXIRR-DSDHECLKSA-N
MW374.52 g/mol
LogP4.97
Rot. Bonds4

About 3-oxo-3-[[(1S,2R,6R,7S,10R,13S)-2,6,12-trimethyl-6-tetracyclo[11.2.1.01,10.02,7]hexadec-11-enyl]methoxy]propanoic acid

3-oxo-3-[[(1S,2R,6R,7S,10R,13S)-2,6,12-trimethyl-6-tetracyclo[11.2.1.01,10.02,7]hexadec-11-enyl]methoxy]propanoic acid (PubChem CID 163072345) has the molecular formula C23H34O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is 3-oxo-3-[[(1S,2R,6R,7S,10R,13S)-2,6,12-trimethyl-6-tetracyclo[11.2.1.01,10.02,7]hexadec-11-enyl]methoxy]propanoic acid.

Molecular Properties

Compound Name3-oxo-3-[[(1S,2R,6R,7S,10R,13S)-2,6,12-trimethyl-6-tetracyclo[11.2.1.01,10.02,7]hexadec-11-enyl]methoxy]propanoic acid
PubChem CID163072345
Molecular FormulaC23H34O4
Molecular Weight374.52 g/mol
Exact Mass374.25
IUPAC Name3-oxo-3-[[(1S,2R,6R,7S,10R,13S)-2,6,12-trimethyl-6-tetracyclo[11.2.1.01,10.02,7]hexadec-11-enyl]methoxy]propanoic acid
SMILESCC1=C[C@H]2CC[C@@H]3[C@](C)(COC(=O)CC(=O)O)CCC[C@@]3(C)[C@]23CC[C@H]1C3
InChIInChI=1S/C23H34O4/c1-15-11-17-5-6-18-21(2,14-27-20(26)12-19(24)25)8-4-9-22(18,3)23(17)10-7-16(15)13-23/h11,16-18H,4-10,12-14H2,1-3H3,(H,24,25)/t16-,17+,18+,21-,22+,23-/m0/s1
InChIKeyISUWFQVXZCXIRR-DSDHECLKSA-N
XLogP4.97
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.52
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-oxo-3-[[(1S,2R,6R,7S,10R,13S)-2,6,12-trimethyl-6-tetracyclo[11.2.1.01,10.02,7]hexadec-11-enyl]methoxy]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[[(1S,2R,6R,7S,10R,13S)-2,6,12-trimethyl-6-tetracyclo[11.2.1.01,10.02,7]hexadec-11-enyl]methoxy]propanoic acid?
The IUPAC name of 3-oxo-3-[[(1S,2R,6R,7S,10R,13S)-2,6,12-trimethyl-6-tetracyclo[11.2.1.01,10.02,7]hexadec-11-enyl]methoxy]propanoic acid (CID 163072345) is 3-oxo-3-[[(1S,2R,6R,7S,10R,13S)-2,6,12-trimethyl-6-tetracyclo[11.2.1.01,10.02,7]hexadec-11-enyl]methoxy]propanoic acid.
What is the SMILES notation for 3-oxo-3-[[(1S,2R,6R,7S,10R,13S)-2,6,12-trimethyl-6-tetracyclo[11.2.1.01,10.02,7]hexadec-11-enyl]methoxy]propanoic acid?
The canonical SMILES for 3-oxo-3-[[(1S,2R,6R,7S,10R,13S)-2,6,12-trimethyl-6-tetracyclo[11.2.1.01,10.02,7]hexadec-11-enyl]methoxy]propanoic acid is CC1=C[C@H]2CC[C@@H]3[C@](C)(COC(=O)CC(=O)O)CCC[C@@]3(C)[C@]23CC[C@H]1C3.
What is the InChIKey of 3-oxo-3-[[(1S,2R,6R,7S,10R,13S)-2,6,12-trimethyl-6-tetracyclo[11.2.1.01,10.02,7]hexadec-11-enyl]methoxy]propanoic acid?
The InChIKey is ISUWFQVXZCXIRR-DSDHECLKSA-N. The full InChI is InChI=1S/C23H34O4/c1-15-11-17-5-6-18-21(2,14-27-20(26)12-19(24)25)8-4-9-22(18,3)23(17)10-7-16(15)13-23/h11,16-18H,4-10,12-14H2,1-3H3,(H,24,25)/t16-,17+,18+,21-,22+,23-/m0/s1.
What are the key properties of 3-oxo-3-[[(1S,2R,6R,7S,10R,13S)-2,6,12-trimethyl-6-tetracyclo[11.2.1.01,10.02,7]hexadec-11-enyl]methoxy]propanoic acid?
3-oxo-3-[[(1S,2R,6R,7S,10R,13S)-2,6,12-trimethyl-6-tetracyclo[11.2.1.01,10.02,7]hexadec-11-enyl]methoxy]propanoic acid has a molecular weight of 374.52 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-[[(1S,2R,6R,7S,10R,13S)-2,6,12-trimethyl-6-tetracyclo[11.2.1.01,10.02,7]hexadec-11-enyl]methoxy]propanoic acid is sourced from PubChem (CID 163072345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).