(1R,3aR,5S,5aR,8S,8aR,8bR)-1,3a,8-trihydroxy-5,8-dimethyl-2-methylidene-1,4,5,5a,6,7,8a,8b-octahydroacenaphthylen-3-one

C15H22O4 — CID 51042634

IUPAC(1R,3aR,5S,5aR,8S,8aR,8bR)-1,3a,8-trihydroxy-5,8-dimethyl-2-methylidene-1,4,5,5a,6,7,8a,8b-octahydroacenaphthylen-3-one
SMILESC=C1[C@H](O)[C@H]2[C@H]3[C@H](CC[C@]2(C)O)[C@@H](C)CC(=O)[C@]13O
InChIInChI=1S/C15H22O4/c1-7-6-10(16)15(19)8(2)13(17)12-11(15)9(7)4-5-14(12,3)18/h7,9,11-13,17-19H,2,4-6H2,1,3H3/t7-,9+,11+,12+,13-,14-,15+/m0/s1
InChIKeyBFXFXSHNWPYPKE-YDOSKQRASA-N
MW266.34 g/mol
LogP0.65
Rot. Bonds

About (1R,3aR,5S,5aR,8S,8aR,8bR)-1,3a,8-trihydroxy-5,8-dimethyl-2-methylidene-1,4,5,5a,6,7,8a,8b-octahydroacenaphthylen-3-one

(1R,3aR,5S,5aR,8S,8aR,8bR)-1,3a,8-trihydroxy-5,8-dimethyl-2-methylidene-1,4,5,5a,6,7,8a,8b-octahydroacenaphthylen-3-one (PubChem CID 51042634) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (1R,3aR,5S,5aR,8S,8aR,8bR)-1,3a,8-trihydroxy-5,8-dimethyl-2-methylidene-1,4,5,5a,6,7,8a,8b-octahydroacenaphthylen-3-one.

Molecular Properties

Compound Name(1R,3aR,5S,5aR,8S,8aR,8bR)-1,3a,8-trihydroxy-5,8-dimethyl-2-methylidene-1,4,5,5a,6,7,8a,8b-octahydroacenaphthylen-3-one
PubChem CID51042634
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(1R,3aR,5S,5aR,8S,8aR,8bR)-1,3a,8-trihydroxy-5,8-dimethyl-2-methylidene-1,4,5,5a,6,7,8a,8b-octahydroacenaphthylen-3-one
SMILESC=C1[C@H](O)[C@H]2[C@H]3[C@H](CC[C@]2(C)O)[C@@H](C)CC(=O)[C@]13O
InChIInChI=1S/C15H22O4/c1-7-6-10(16)15(19)8(2)13(17)12-11(15)9(7)4-5-14(12,3)18/h7,9,11-13,17-19H,2,4-6H2,1,3H3/t7-,9+,11+,12+,13-,14-,15+/m0/s1
InChIKeyBFXFXSHNWPYPKE-YDOSKQRASA-N
XLogP0.65
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,5S,5aR,8S,8aR,8bR)-1,3a,8-trihydroxy-5,8-dimethyl-2-methylidene-1,4,5,5a,6,7,8a,8b-octahydroacenaphthylen-3-one?
The IUPAC name of (1R,3aR,5S,5aR,8S,8aR,8bR)-1,3a,8-trihydroxy-5,8-dimethyl-2-methylidene-1,4,5,5a,6,7,8a,8b-octahydroacenaphthylen-3-one (CID 51042634) is (1R,3aR,5S,5aR,8S,8aR,8bR)-1,3a,8-trihydroxy-5,8-dimethyl-2-methylidene-1,4,5,5a,6,7,8a,8b-octahydroacenaphthylen-3-one.
What is the SMILES notation for (1R,3aR,5S,5aR,8S,8aR,8bR)-1,3a,8-trihydroxy-5,8-dimethyl-2-methylidene-1,4,5,5a,6,7,8a,8b-octahydroacenaphthylen-3-one?
The canonical SMILES for (1R,3aR,5S,5aR,8S,8aR,8bR)-1,3a,8-trihydroxy-5,8-dimethyl-2-methylidene-1,4,5,5a,6,7,8a,8b-octahydroacenaphthylen-3-one is C=C1[C@H](O)[C@H]2[C@H]3[C@H](CC[C@]2(C)O)[C@@H](C)CC(=O)[C@]13O.
What is the InChIKey of (1R,3aR,5S,5aR,8S,8aR,8bR)-1,3a,8-trihydroxy-5,8-dimethyl-2-methylidene-1,4,5,5a,6,7,8a,8b-octahydroacenaphthylen-3-one?
The InChIKey is BFXFXSHNWPYPKE-YDOSKQRASA-N. The full InChI is InChI=1S/C15H22O4/c1-7-6-10(16)15(19)8(2)13(17)12-11(15)9(7)4-5-14(12,3)18/h7,9,11-13,17-19H,2,4-6H2,1,3H3/t7-,9+,11+,12+,13-,14-,15+/m0/s1.
What are the key properties of (1R,3aR,5S,5aR,8S,8aR,8bR)-1,3a,8-trihydroxy-5,8-dimethyl-2-methylidene-1,4,5,5a,6,7,8a,8b-octahydroacenaphthylen-3-one?
(1R,3aR,5S,5aR,8S,8aR,8bR)-1,3a,8-trihydroxy-5,8-dimethyl-2-methylidene-1,4,5,5a,6,7,8a,8b-octahydroacenaphthylen-3-one has a molecular weight of 266.34 g/mol, XLogP of 0.65, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,5S,5aR,8S,8aR,8bR)-1,3a,8-trihydroxy-5,8-dimethyl-2-methylidene-1,4,5,5a,6,7,8a,8b-octahydroacenaphthylen-3-one is sourced from PubChem (CID 51042634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).