(2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid

C28H36O5 — CID 23757062

IUPAC(2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
SMILESC[C@@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5cc(O)c(O)cc5[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIInChI=1S/C28H36O5/c1-24-6-7-25(2,23(32)33)15-22(24)28(5)11-9-26(3)17-13-20(31)19(30)12-16(17)18(29)14-21(26)27(28,4)10-8-24/h12-14,22,30-31H,6-11,15H2,1-5H3,(H,32,33)/t22-,24-,25-,26+,27-,28+/m1/s1
InChIKeyMEUCDRGPRSOAHE-BRUCSKOJSA-N
MW452.59 g/mol
LogP5.98
Rot. Bonds1

About (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid

(2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid (PubChem CID 23757062) has the molecular formula C28H36O5 and a molecular weight of 452.59 g/mol. Its IUPAC name is (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
PubChem CID23757062
Molecular FormulaC28H36O5
Molecular Weight452.59 g/mol
Exact Mass452.26
IUPAC Name(2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
SMILESC[C@@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5cc(O)c(O)cc5[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIInChI=1S/C28H36O5/c1-24-6-7-25(2,23(32)33)15-22(24)28(5)11-9-26(3)17-13-20(31)19(30)12-16(17)18(29)14-21(26)27(28,4)10-8-24/h12-14,22,30-31H,6-11,15H2,1-5H3,(H,32,33)/t22-,24-,25-,26+,27-,28+/m1/s1
InChIKeyMEUCDRGPRSOAHE-BRUCSKOJSA-N
XLogP5.98
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.59
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-8-oxo-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 (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid?
The IUPAC name of (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid (CID 23757062) is (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-8-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)-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid?
The canonical SMILES for (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid is C[C@@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5cc(O)c(O)cc5[C@]4(C)CC[C@@]3(C)[C@@H]2C1.
What is the InChIKey of (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid?
The InChIKey is MEUCDRGPRSOAHE-BRUCSKOJSA-N. The full InChI is InChI=1S/C28H36O5/c1-24-6-7-25(2,23(32)33)15-22(24)28(5)11-9-26(3)17-13-20(31)19(30)12-16(17)18(29)14-21(26)27(28,4)10-8-24/h12-14,22,30-31H,6-11,15H2,1-5H3,(H,32,33)/t22-,24-,25-,26+,27-,28+/m1/s1.
What are the key properties of (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid?
(2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid has a molecular weight of 452.59 g/mol, XLogP of 5.98, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid is sourced from PubChem (CID 23757062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).