10-(carboxymethoxy)-11-hydroxy-2,4a,6a,6a,14a-pentamethyl-9-methylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid

C31H40O6 — CID 123547235

IUPAC10-(carboxymethoxy)-11-hydroxy-2,4a,6a,6a,14a-pentamethyl-9-methylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
SMILESC=c1c(OCC(=O)O)c(O)cc2c1=CC=C1C2(C)CCC2(C)C3CC(C)(C(=O)O)CCC3(C)CCC12C
InChIInChI=1S/C31H40O6/c1-18-19-7-8-22-29(4,20(19)15-21(32)25(18)37-17-24(33)34)12-14-31(6)23-16-28(3,26(35)36)10-9-27(23,2)11-13-30(22,31)5/h7-8,15,23,32H,1,9-14,16-17H2,2-6H3,(H,33,34)(H,35,36)
InChIKeyKUSVNDDDZYURMY-UHFFFAOYSA-N
MW508.66 g/mol
LogP4.74
Rot. Bonds4

About 10-(carboxymethoxy)-11-hydroxy-2,4a,6a,6a,14a-pentamethyl-9-methylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid

10-(carboxymethoxy)-11-hydroxy-2,4a,6a,6a,14a-pentamethyl-9-methylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid (PubChem CID 123547235) has the molecular formula C31H40O6 and a molecular weight of 508.66 g/mol. Its IUPAC name is 10-(carboxymethoxy)-11-hydroxy-2,4a,6a,6a,14a-pentamethyl-9-methylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid.

Molecular Properties

Compound Name10-(carboxymethoxy)-11-hydroxy-2,4a,6a,6a,14a-pentamethyl-9-methylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
PubChem CID123547235
Molecular FormulaC31H40O6
Molecular Weight508.66 g/mol
Exact Mass508.28
IUPAC Name10-(carboxymethoxy)-11-hydroxy-2,4a,6a,6a,14a-pentamethyl-9-methylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
SMILESC=c1c(OCC(=O)O)c(O)cc2c1=CC=C1C2(C)CCC2(C)C3CC(C)(C(=O)O)CCC3(C)CCC12C
InChIInChI=1S/C31H40O6/c1-18-19-7-8-22-29(4,20(19)15-21(32)25(18)37-17-24(33)34)12-14-31(6)23-16-28(3,26(35)36)10-9-27(23,2)11-13-30(22,31)5/h7-8,15,23,32H,1,9-14,16-17H2,2-6H3,(H,33,34)(H,35,36)
InChIKeyKUSVNDDDZYURMY-UHFFFAOYSA-N
XLogP4.74
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.66
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 10-(carboxymethoxy)-11-hydroxy-2,4a,6a,6a,14a-pentamethyl-9-methylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(carboxymethoxy)-11-hydroxy-2,4a,6a,6a,14a-pentamethyl-9-methylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid?
The IUPAC name of 10-(carboxymethoxy)-11-hydroxy-2,4a,6a,6a,14a-pentamethyl-9-methylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid (CID 123547235) is 10-(carboxymethoxy)-11-hydroxy-2,4a,6a,6a,14a-pentamethyl-9-methylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid.
What is the SMILES notation for 10-(carboxymethoxy)-11-hydroxy-2,4a,6a,6a,14a-pentamethyl-9-methylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid?
The canonical SMILES for 10-(carboxymethoxy)-11-hydroxy-2,4a,6a,6a,14a-pentamethyl-9-methylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid is C=c1c(OCC(=O)O)c(O)cc2c1=CC=C1C2(C)CCC2(C)C3CC(C)(C(=O)O)CCC3(C)CCC12C.
What is the InChIKey of 10-(carboxymethoxy)-11-hydroxy-2,4a,6a,6a,14a-pentamethyl-9-methylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid?
The InChIKey is KUSVNDDDZYURMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40O6/c1-18-19-7-8-22-29(4,20(19)15-21(32)25(18)37-17-24(33)34)12-14-31(6)23-16-28(3,26(35)36)10-9-27(23,2)11-13-30(22,31)5/h7-8,15,23,32H,1,9-14,16-17H2,2-6H3,(H,33,34)(H,35,36).
What are the key properties of 10-(carboxymethoxy)-11-hydroxy-2,4a,6a,6a,14a-pentamethyl-9-methylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid?
10-(carboxymethoxy)-11-hydroxy-2,4a,6a,6a,14a-pentamethyl-9-methylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid has a molecular weight of 508.66 g/mol, XLogP of 4.74, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(carboxymethoxy)-11-hydroxy-2,4a,6a,6a,14a-pentamethyl-9-methylidene-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid is sourced from PubChem (CID 123547235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).