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

C31H40O6 — CID 118408890

IUPAC(2R,4aS,6aR,6aS,14aS,14bR)-10-(carboxymethoxy)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
SMILESCC1=C(OCC(=O)O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@]12C
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/h7-8,15,23H,9-14,16-17H2,1-6H3,(H,33,34)(H,35,36)/t23-,27-,28-,29+,30-,31+/m1/s1
InChIKeyWDJQPABVFANMAQ-XIRGYHLMSA-N
MW508.66 g/mol
LogP6.24
Rot. Bonds4

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

(2R,4aS,6aR,6aS,14aS,14bR)-10-(carboxymethoxy)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid (PubChem CID 118408890) has the molecular formula C31H40O6 and a molecular weight of 508.66 g/mol. Its IUPAC name is (2R,4aS,6aR,6aS,14aS,14bR)-10-(carboxymethoxy)-2,4a,6a,6a,9,14a-hexamethyl-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)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
PubChem CID118408890
Molecular FormulaC31H40O6
Molecular Weight508.66 g/mol
Exact Mass508.28
IUPAC Name(2R,4aS,6aR,6aS,14aS,14bR)-10-(carboxymethoxy)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
SMILESCC1=C(OCC(=O)O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@]12C
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/h7-8,15,23H,9-14,16-17H2,1-6H3,(H,33,34)(H,35,36)/t23-,27-,28-,29+,30-,31+/m1/s1
InChIKeyWDJQPABVFANMAQ-XIRGYHLMSA-N
XLogP6.24
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.66
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

Celastrol
CID 122724
Pristimerin
CID 159516
Tingenin B
CID 73147
Npc141945
CID 10004662
Pristimerine
CID 264268
10-Hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
CID 4274774
21-Oxopristimerine
CID 50907761
propan-2-yl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
CID 25177624
ethyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
CID 25195610
2-methylpropyl (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
CID 134140403
(2-ethoxy-2-oxoethyl) (2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
CID 137651490
(2R,4aS,6aS,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,14a-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
CID 5701992

Frequently Asked Questions

What is the IUPAC name of (2R,4aS,6aR,6aS,14aS,14bR)-10-(carboxymethoxy)-2,4a,6a,6a,9,14a-hexamethyl-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)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid (CID 118408890) is (2R,4aS,6aR,6aS,14aS,14bR)-10-(carboxymethoxy)-2,4a,6a,6a,9,14a-hexamethyl-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)-2,4a,6a,6a,9,14a-hexamethyl-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)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid is CC1=C(OCC(=O)O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@]12C.
What is the InChIKey of (2R,4aS,6aR,6aS,14aS,14bR)-10-(carboxymethoxy)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid?
The InChIKey is WDJQPABVFANMAQ-XIRGYHLMSA-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/h7-8,15,23H,9-14,16-17H2,1-6H3,(H,33,34)(H,35,36)/t23-,27-,28-,29+,30-,31+/m1/s1.
What are the key properties of (2R,4aS,6aR,6aS,14aS,14bR)-10-(carboxymethoxy)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid?
(2R,4aS,6aR,6aS,14aS,14bR)-10-(carboxymethoxy)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid has a molecular weight of 508.66 g/mol, XLogP of 6.24, 4 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)-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid is sourced from PubChem (CID 118408890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).