(1S,2S,6R,9S,10S,11S,14R)-2,6,11,14-tetramethyl-5-oxotetracyclo[7.6.0.01,6.010,14]pentadec-3-ene-11-carboxylic acid

C20H28O3 — CID 156580951

IUPAC(1S,2S,6R,9S,10S,11S,14R)-2,6,11,14-tetramethyl-5-oxotetracyclo[7.6.0.01,6.010,14]pentadec-3-ene-11-carboxylic acid
SMILESC[C@H]1C=CC(=O)[C@]2(C)CC[C@H]3[C@H]4[C@](C)(CC[C@]4(C)C(=O)O)C[C@]132
InChIInChI=1S/C20H28O3/c1-12-5-6-14(21)19(4)8-7-13-15-17(2,11-20(12,13)19)9-10-18(15,3)16(22)23/h5-6,12-13,15H,7-11H2,1-4H3,(H,22,23)/t12-,13-,15-,17+,18-,19-,20-/m0/s1
InChIKeyHNIOINVTLADTHW-QNNJYMOWSA-N
MW316.44 g/mol
LogP4.07
Rot. Bonds1

About (1S,2S,6R,9S,10S,11S,14R)-2,6,11,14-tetramethyl-5-oxotetracyclo[7.6.0.01,6.010,14]pentadec-3-ene-11-carboxylic acid

(1S,2S,6R,9S,10S,11S,14R)-2,6,11,14-tetramethyl-5-oxotetracyclo[7.6.0.01,6.010,14]pentadec-3-ene-11-carboxylic acid (PubChem CID 156580951) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (1S,2S,6R,9S,10S,11S,14R)-2,6,11,14-tetramethyl-5-oxotetracyclo[7.6.0.01,6.010,14]pentadec-3-ene-11-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,6R,9S,10S,11S,14R)-2,6,11,14-tetramethyl-5-oxotetracyclo[7.6.0.01,6.010,14]pentadec-3-ene-11-carboxylic acid
PubChem CID156580951
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(1S,2S,6R,9S,10S,11S,14R)-2,6,11,14-tetramethyl-5-oxotetracyclo[7.6.0.01,6.010,14]pentadec-3-ene-11-carboxylic acid
SMILESC[C@H]1C=CC(=O)[C@]2(C)CC[C@H]3[C@H]4[C@](C)(CC[C@]4(C)C(=O)O)C[C@]132
InChIInChI=1S/C20H28O3/c1-12-5-6-14(21)19(4)8-7-13-15-17(2,11-20(12,13)19)9-10-18(15,3)16(22)23/h5-6,12-13,15H,7-11H2,1-4H3,(H,22,23)/t12-,13-,15-,17+,18-,19-,20-/m0/s1
InChIKeyHNIOINVTLADTHW-QNNJYMOWSA-N
XLogP4.07
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,2S,6R,9S,10S,11S,14R)-2,6,11,14-tetramethyl-5-oxotetracyclo[7.6.0.01,6.010,14]pentadec-3-ene-11-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,9S,10S,11S,14R)-2,6,11,14-tetramethyl-5-oxotetracyclo[7.6.0.01,6.010,14]pentadec-3-ene-11-carboxylic acid?
The IUPAC name of (1S,2S,6R,9S,10S,11S,14R)-2,6,11,14-tetramethyl-5-oxotetracyclo[7.6.0.01,6.010,14]pentadec-3-ene-11-carboxylic acid (CID 156580951) is (1S,2S,6R,9S,10S,11S,14R)-2,6,11,14-tetramethyl-5-oxotetracyclo[7.6.0.01,6.010,14]pentadec-3-ene-11-carboxylic acid.
What is the SMILES notation for (1S,2S,6R,9S,10S,11S,14R)-2,6,11,14-tetramethyl-5-oxotetracyclo[7.6.0.01,6.010,14]pentadec-3-ene-11-carboxylic acid?
The canonical SMILES for (1S,2S,6R,9S,10S,11S,14R)-2,6,11,14-tetramethyl-5-oxotetracyclo[7.6.0.01,6.010,14]pentadec-3-ene-11-carboxylic acid is C[C@H]1C=CC(=O)[C@]2(C)CC[C@H]3[C@H]4[C@](C)(CC[C@]4(C)C(=O)O)C[C@]132.
What is the InChIKey of (1S,2S,6R,9S,10S,11S,14R)-2,6,11,14-tetramethyl-5-oxotetracyclo[7.6.0.01,6.010,14]pentadec-3-ene-11-carboxylic acid?
The InChIKey is HNIOINVTLADTHW-QNNJYMOWSA-N. The full InChI is InChI=1S/C20H28O3/c1-12-5-6-14(21)19(4)8-7-13-15-17(2,11-20(12,13)19)9-10-18(15,3)16(22)23/h5-6,12-13,15H,7-11H2,1-4H3,(H,22,23)/t12-,13-,15-,17+,18-,19-,20-/m0/s1.
What are the key properties of (1S,2S,6R,9S,10S,11S,14R)-2,6,11,14-tetramethyl-5-oxotetracyclo[7.6.0.01,6.010,14]pentadec-3-ene-11-carboxylic acid?
(1S,2S,6R,9S,10S,11S,14R)-2,6,11,14-tetramethyl-5-oxotetracyclo[7.6.0.01,6.010,14]pentadec-3-ene-11-carboxylic acid has a molecular weight of 316.44 g/mol, XLogP of 4.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,9S,10S,11S,14R)-2,6,11,14-tetramethyl-5-oxotetracyclo[7.6.0.01,6.010,14]pentadec-3-ene-11-carboxylic acid is sourced from PubChem (CID 156580951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).