(6aR,6bS,7R,8aS,12aR,14aS,14bS)-2,7-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-5,6,7,8a,9,10,12,12a,14,14a-decahydropicene-3,8-dione

C28H38O4 — CID 10503181

IUPAC(6aR,6bS,7R,8aS,12aR,14aS,14bS)-2,7-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-5,6,7,8a,9,10,12,12a,14,14a-decahydropicene-3,8-dione
SMILESCC1=C2CC[C@]3(C)[C@H](CC=C4[C@@H]5CC(C)(C)CC[C@@H]5C(=O)[C@H](O)[C@]43C)[C@@]2(C)C=C(O)C1=O
InChIInChI=1S/C28H38O4/c1-15-18-10-12-27(5)21(26(18,4)14-20(29)22(15)30)8-7-19-17-13-25(2,3)11-9-16(17)23(31)24(32)28(19,27)6/h7,14,16-17,21,24,29,32H,8-13H2,1-6H3/t16-,17+,21+,24-,26-,27+,28-/m0/s1
InChIKeyYOZREUUANSRXNA-DLJNMMGCSA-N
MW438.61 g/mol
LogP5.47
Rot. Bonds

About (6aR,6bS,7R,8aS,12aR,14aS,14bS)-2,7-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-5,6,7,8a,9,10,12,12a,14,14a-decahydropicene-3,8-dione

(6aR,6bS,7R,8aS,12aR,14aS,14bS)-2,7-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-5,6,7,8a,9,10,12,12a,14,14a-decahydropicene-3,8-dione (PubChem CID 10503181) has the molecular formula C28H38O4 and a molecular weight of 438.61 g/mol. Its IUPAC name is (6aR,6bS,7R,8aS,12aR,14aS,14bS)-2,7-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-5,6,7,8a,9,10,12,12a,14,14a-decahydropicene-3,8-dione.

Molecular Properties

Compound Name(6aR,6bS,7R,8aS,12aR,14aS,14bS)-2,7-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-5,6,7,8a,9,10,12,12a,14,14a-decahydropicene-3,8-dione
PubChem CID10503181
Molecular FormulaC28H38O4
Molecular Weight438.61 g/mol
Exact Mass438.28
IUPAC Name(6aR,6bS,7R,8aS,12aR,14aS,14bS)-2,7-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-5,6,7,8a,9,10,12,12a,14,14a-decahydropicene-3,8-dione
SMILESCC1=C2CC[C@]3(C)[C@H](CC=C4[C@@H]5CC(C)(C)CC[C@@H]5C(=O)[C@H](O)[C@]43C)[C@@]2(C)C=C(O)C1=O
InChIInChI=1S/C28H38O4/c1-15-18-10-12-27(5)21(26(18,4)14-20(29)22(15)30)8-7-19-17-13-25(2,3)11-9-16(17)23(31)24(32)28(19,27)6/h7,14,16-17,21,24,29,32H,8-13H2,1-6H3/t16-,17+,21+,24-,26-,27+,28-/m0/s1
InChIKeyYOZREUUANSRXNA-DLJNMMGCSA-N
XLogP5.47
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (6aR,6bS,7R,8aS,12aR,14aS,14bS)-2,7-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-5,6,7,8a,9,10,12,12a,14,14a-decahydropicene-3,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,6bS,7R,8aS,12aR,14aS,14bS)-2,7-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-5,6,7,8a,9,10,12,12a,14,14a-decahydropicene-3,8-dione?
The IUPAC name of (6aR,6bS,7R,8aS,12aR,14aS,14bS)-2,7-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-5,6,7,8a,9,10,12,12a,14,14a-decahydropicene-3,8-dione (CID 10503181) is (6aR,6bS,7R,8aS,12aR,14aS,14bS)-2,7-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-5,6,7,8a,9,10,12,12a,14,14a-decahydropicene-3,8-dione.
What is the SMILES notation for (6aR,6bS,7R,8aS,12aR,14aS,14bS)-2,7-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-5,6,7,8a,9,10,12,12a,14,14a-decahydropicene-3,8-dione?
The canonical SMILES for (6aR,6bS,7R,8aS,12aR,14aS,14bS)-2,7-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-5,6,7,8a,9,10,12,12a,14,14a-decahydropicene-3,8-dione is CC1=C2CC[C@]3(C)[C@H](CC=C4[C@@H]5CC(C)(C)CC[C@@H]5C(=O)[C@H](O)[C@]43C)[C@@]2(C)C=C(O)C1=O.
What is the InChIKey of (6aR,6bS,7R,8aS,12aR,14aS,14bS)-2,7-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-5,6,7,8a,9,10,12,12a,14,14a-decahydropicene-3,8-dione?
The InChIKey is YOZREUUANSRXNA-DLJNMMGCSA-N. The full InChI is InChI=1S/C28H38O4/c1-15-18-10-12-27(5)21(26(18,4)14-20(29)22(15)30)8-7-19-17-13-25(2,3)11-9-16(17)23(31)24(32)28(19,27)6/h7,14,16-17,21,24,29,32H,8-13H2,1-6H3/t16-,17+,21+,24-,26-,27+,28-/m0/s1.
What are the key properties of (6aR,6bS,7R,8aS,12aR,14aS,14bS)-2,7-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-5,6,7,8a,9,10,12,12a,14,14a-decahydropicene-3,8-dione?
(6aR,6bS,7R,8aS,12aR,14aS,14bS)-2,7-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-5,6,7,8a,9,10,12,12a,14,14a-decahydropicene-3,8-dione has a molecular weight of 438.61 g/mol, XLogP of 5.47, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,6bS,7R,8aS,12aR,14aS,14bS)-2,7-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-5,6,7,8a,9,10,12,12a,14,14a-decahydropicene-3,8-dione is sourced from PubChem (CID 10503181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).