(3R,3aR,8S,11bR)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3a,6-dimethyl-1,2,3,7,8,9,10,11b-octahydrocyclopenta[a]anthracen-8-ol

C28H40O — CID 11303940

IUPAC(3R,3aR,8S,11bR)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3a,6-dimethyl-1,2,3,7,8,9,10,11b-octahydrocyclopenta[a]anthracen-8-ol
SMILESCc1c2c(cc3c1C[C@@H](O)CC3)[C@@H]1CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]1(C)C=C2
InChIInChI=1S/C28H40O/c1-17(2)18(3)7-8-19(4)26-11-12-27-25-15-21-9-10-22(29)16-24(21)20(5)23(25)13-14-28(26,27)6/h7-8,13-15,17-19,22,26-27,29H,9-12,16H2,1-6H3/b8-7+/t18-,19+,22-,26+,27-,28+/m0/s1
InChIKeyGWOAMHMYCJRYMO-NIDOPEEVSA-N
MW392.63 g/mol
LogP6.86
Rot. Bonds4

About (3R,3aR,8S,11bR)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3a,6-dimethyl-1,2,3,7,8,9,10,11b-octahydrocyclopenta[a]anthracen-8-ol

(3R,3aR,8S,11bR)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3a,6-dimethyl-1,2,3,7,8,9,10,11b-octahydrocyclopenta[a]anthracen-8-ol (PubChem CID 11303940) has the molecular formula C28H40O and a molecular weight of 392.63 g/mol. Its IUPAC name is (3R,3aR,8S,11bR)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3a,6-dimethyl-1,2,3,7,8,9,10,11b-octahydrocyclopenta[a]anthracen-8-ol.

Molecular Properties

Compound Name(3R,3aR,8S,11bR)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3a,6-dimethyl-1,2,3,7,8,9,10,11b-octahydrocyclopenta[a]anthracen-8-ol
PubChem CID11303940
Molecular FormulaC28H40O
Molecular Weight392.63 g/mol
Exact Mass392.31
IUPAC Name(3R,3aR,8S,11bR)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3a,6-dimethyl-1,2,3,7,8,9,10,11b-octahydrocyclopenta[a]anthracen-8-ol
SMILESCc1c2c(cc3c1C[C@@H](O)CC3)[C@@H]1CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]1(C)C=C2
InChIInChI=1S/C28H40O/c1-17(2)18(3)7-8-19(4)26-11-12-27-25-15-21-9-10-22(29)16-24(21)20(5)23(25)13-14-28(26,27)6/h7-8,13-15,17-19,22,26-27,29H,9-12,16H2,1-6H3/b8-7+/t18-,19+,22-,26+,27-,28+/m0/s1
InChIKeyGWOAMHMYCJRYMO-NIDOPEEVSA-N
XLogP6.86
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.63
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3R,3aR,8S,11bR)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3a,6-dimethyl-1,2,3,7,8,9,10,11b-octahydrocyclopenta[a]anthracen-8-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,8S,11bR)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3a,6-dimethyl-1,2,3,7,8,9,10,11b-octahydrocyclopenta[a]anthracen-8-ol?
The IUPAC name of (3R,3aR,8S,11bR)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3a,6-dimethyl-1,2,3,7,8,9,10,11b-octahydrocyclopenta[a]anthracen-8-ol (CID 11303940) is (3R,3aR,8S,11bR)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3a,6-dimethyl-1,2,3,7,8,9,10,11b-octahydrocyclopenta[a]anthracen-8-ol.
What is the SMILES notation for (3R,3aR,8S,11bR)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3a,6-dimethyl-1,2,3,7,8,9,10,11b-octahydrocyclopenta[a]anthracen-8-ol?
The canonical SMILES for (3R,3aR,8S,11bR)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3a,6-dimethyl-1,2,3,7,8,9,10,11b-octahydrocyclopenta[a]anthracen-8-ol is Cc1c2c(cc3c1C[C@@H](O)CC3)[C@@H]1CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]1(C)C=C2.
What is the InChIKey of (3R,3aR,8S,11bR)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3a,6-dimethyl-1,2,3,7,8,9,10,11b-octahydrocyclopenta[a]anthracen-8-ol?
The InChIKey is GWOAMHMYCJRYMO-NIDOPEEVSA-N. The full InChI is InChI=1S/C28H40O/c1-17(2)18(3)7-8-19(4)26-11-12-27-25-15-21-9-10-22(29)16-24(21)20(5)23(25)13-14-28(26,27)6/h7-8,13-15,17-19,22,26-27,29H,9-12,16H2,1-6H3/b8-7+/t18-,19+,22-,26+,27-,28+/m0/s1.
What are the key properties of (3R,3aR,8S,11bR)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3a,6-dimethyl-1,2,3,7,8,9,10,11b-octahydrocyclopenta[a]anthracen-8-ol?
(3R,3aR,8S,11bR)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3a,6-dimethyl-1,2,3,7,8,9,10,11b-octahydrocyclopenta[a]anthracen-8-ol has a molecular weight of 392.63 g/mol, XLogP of 6.86, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,8S,11bR)-3-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3a,6-dimethyl-1,2,3,7,8,9,10,11b-octahydrocyclopenta[a]anthracen-8-ol is sourced from PubChem (CID 11303940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).