(2R,4aS,6aR,6aS,14aS,14bR)-10-(carboxymethoxy)-14a-ethyl-2,4a,6a,6a,9-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid

C32H42O6 — CID 135215879

IUPAC(2R,4aS,6aR,6aS,14aS,14bR)-10-(carboxymethoxy)-14a-ethyl-2,4a,6a,6a,9-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
SMILESCC[C@@]12CC[C@@]3(C)C4=CC(=O)C(OCC(=O)O)=C(C)C4=CC=C3[C@@]1(C)CC[C@@]1(C)CC[C@@](C)(C(=O)O)C[C@H]12
InChIInChI=1S/C32H42O6/c1-7-32-15-13-30(5)21-16-22(33)26(38-18-25(34)35)19(2)20(21)8-9-23(30)31(32,6)14-12-28(3)10-11-29(4,27(36)37)17-24(28)32/h8-9,16,24H,7,10-15,17-18H2,1-6H3,(H,34,35)(H,36,37)/t24-,28-,29-,30+,31-,32+/m1/s1
InChIKeyMIUQXGRWGHGKOG-LLYXLEJJSA-N
MW522.68 g/mol
LogP6.63
Rot. Bonds5

About (2R,4aS,6aR,6aS,14aS,14bR)-10-(carboxymethoxy)-14a-ethyl-2,4a,6a,6a,9-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid

(2R,4aS,6aR,6aS,14aS,14bR)-10-(carboxymethoxy)-14a-ethyl-2,4a,6a,6a,9-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid (PubChem CID 135215879) has the molecular formula C32H42O6 and a molecular weight of 522.68 g/mol. Its IUPAC name is (2R,4aS,6aR,6aS,14aS,14bR)-10-(carboxymethoxy)-14a-ethyl-2,4a,6a,6a,9-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4aS,6aR,6aS,14aS,14bR)-10-(carboxymethoxy)-14a-ethyl-2,4a,6a,6a,9-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
PubChem CID135215879
Molecular FormulaC32H42O6
Molecular Weight522.68 g/mol
Exact Mass522.30
IUPAC Name(2R,4aS,6aR,6aS,14aS,14bR)-10-(carboxymethoxy)-14a-ethyl-2,4a,6a,6a,9-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
SMILESCC[C@@]12CC[C@@]3(C)C4=CC(=O)C(OCC(=O)O)=C(C)C4=CC=C3[C@@]1(C)CC[C@@]1(C)CC[C@@](C)(C(=O)O)C[C@H]12
InChIInChI=1S/C32H42O6/c1-7-32-15-13-30(5)21-16-22(33)26(38-18-25(34)35)19(2)20(21)8-9-23(30)31(32,6)14-12-28(3)10-11-29(4,27(36)37)17-24(28)32/h8-9,16,24H,7,10-15,17-18H2,1-6H3,(H,34,35)(H,36,37)/t24-,28-,29-,30+,31-,32+/m1/s1
InChIKeyMIUQXGRWGHGKOG-LLYXLEJJSA-N
XLogP6.63
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.68
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R,4aS,6aR,6aS,14aS,14bR)-10-(carboxymethoxy)-14a-ethyl-2,4a,6a,6a,9-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-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 (2R,4aS,6aR,6aS,14aS,14bR)-10-(carboxymethoxy)-14a-ethyl-2,4a,6a,6a,9-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid?
The IUPAC name of (2R,4aS,6aR,6aS,14aS,14bR)-10-(carboxymethoxy)-14a-ethyl-2,4a,6a,6a,9-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid (CID 135215879) is (2R,4aS,6aR,6aS,14aS,14bR)-10-(carboxymethoxy)-14a-ethyl-2,4a,6a,6a,9-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid.
What is the SMILES notation for (2R,4aS,6aR,6aS,14aS,14bR)-10-(carboxymethoxy)-14a-ethyl-2,4a,6a,6a,9-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid?
The canonical SMILES for (2R,4aS,6aR,6aS,14aS,14bR)-10-(carboxymethoxy)-14a-ethyl-2,4a,6a,6a,9-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid is CC[C@@]12CC[C@@]3(C)C4=CC(=O)C(OCC(=O)O)=C(C)C4=CC=C3[C@@]1(C)CC[C@@]1(C)CC[C@@](C)(C(=O)O)C[C@H]12.
What is the InChIKey of (2R,4aS,6aR,6aS,14aS,14bR)-10-(carboxymethoxy)-14a-ethyl-2,4a,6a,6a,9-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid?
The InChIKey is MIUQXGRWGHGKOG-LLYXLEJJSA-N. The full InChI is InChI=1S/C32H42O6/c1-7-32-15-13-30(5)21-16-22(33)26(38-18-25(34)35)19(2)20(21)8-9-23(30)31(32,6)14-12-28(3)10-11-29(4,27(36)37)17-24(28)32/h8-9,16,24H,7,10-15,17-18H2,1-6H3,(H,34,35)(H,36,37)/t24-,28-,29-,30+,31-,32+/m1/s1.
What are the key properties of (2R,4aS,6aR,6aS,14aS,14bR)-10-(carboxymethoxy)-14a-ethyl-2,4a,6a,6a,9-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid?
(2R,4aS,6aR,6aS,14aS,14bR)-10-(carboxymethoxy)-14a-ethyl-2,4a,6a,6a,9-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid has a molecular weight of 522.68 g/mol, XLogP of 6.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,6aR,6aS,14aS,14bR)-10-(carboxymethoxy)-14a-ethyl-2,4a,6a,6a,9-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid is sourced from PubChem (CID 135215879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).