(1S,2S,3R,7R,8S,10R)-3,10-dihydroxy-3,10-dimethyl-6,12-di(propan-2-yl)tricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione

C20H28O4 — CID 16753241

IUPAC(1S,2S,3R,7R,8S,10R)-3,10-dihydroxy-3,10-dimethyl-6,12-di(propan-2-yl)tricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione
SMILESCC(C)C1=C[C@H]2[C@@H]3[C@@H](C(C(C)C)=CC(=O)[C@]3(C)O)[C@@H]1C(=O)[C@]2(C)O
InChIInChI=1S/C20H28O4/c1-9(2)11-7-13-17-15(16(11)18(22)19(13,5)23)12(10(3)4)8-14(21)20(17,6)24/h7-10,13,15-17,23-24H,1-6H3/t13-,15-,16+,17+,19+,20-/m0/s1
InChIKeyYNYHPBIGKWCFOA-GNNUITGDSA-N
MW332.44 g/mol
LogP2.30
Rot. Bonds2

About (1S,2S,3R,7R,8S,10R)-3,10-dihydroxy-3,10-dimethyl-6,12-di(propan-2-yl)tricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione

(1S,2S,3R,7R,8S,10R)-3,10-dihydroxy-3,10-dimethyl-6,12-di(propan-2-yl)tricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione (PubChem CID 16753241) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (1S,2S,3R,7R,8S,10R)-3,10-dihydroxy-3,10-dimethyl-6,12-di(propan-2-yl)tricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione.

Molecular Properties

Compound Name(1S,2S,3R,7R,8S,10R)-3,10-dihydroxy-3,10-dimethyl-6,12-di(propan-2-yl)tricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione
PubChem CID16753241
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(1S,2S,3R,7R,8S,10R)-3,10-dihydroxy-3,10-dimethyl-6,12-di(propan-2-yl)tricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione
SMILESCC(C)C1=C[C@H]2[C@@H]3[C@@H](C(C(C)C)=CC(=O)[C@]3(C)O)[C@@H]1C(=O)[C@]2(C)O
InChIInChI=1S/C20H28O4/c1-9(2)11-7-13-17-15(16(11)18(22)19(13,5)23)12(10(3)4)8-14(21)20(17,6)24/h7-10,13,15-17,23-24H,1-6H3/t13-,15-,16+,17+,19+,20-/m0/s1
InChIKeyYNYHPBIGKWCFOA-GNNUITGDSA-N
XLogP2.30
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2S,3R,7R,8S,10R)-3,10-dihydroxy-3,10-dimethyl-6,12-di(propan-2-yl)tricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,7R,8S,10R)-3,10-dihydroxy-3,10-dimethyl-6,12-di(propan-2-yl)tricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione?
The IUPAC name of (1S,2S,3R,7R,8S,10R)-3,10-dihydroxy-3,10-dimethyl-6,12-di(propan-2-yl)tricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione (CID 16753241) is (1S,2S,3R,7R,8S,10R)-3,10-dihydroxy-3,10-dimethyl-6,12-di(propan-2-yl)tricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione.
What is the SMILES notation for (1S,2S,3R,7R,8S,10R)-3,10-dihydroxy-3,10-dimethyl-6,12-di(propan-2-yl)tricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione?
The canonical SMILES for (1S,2S,3R,7R,8S,10R)-3,10-dihydroxy-3,10-dimethyl-6,12-di(propan-2-yl)tricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione is CC(C)C1=C[C@H]2[C@@H]3[C@@H](C(C(C)C)=CC(=O)[C@]3(C)O)[C@@H]1C(=O)[C@]2(C)O.
What is the InChIKey of (1S,2S,3R,7R,8S,10R)-3,10-dihydroxy-3,10-dimethyl-6,12-di(propan-2-yl)tricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione?
The InChIKey is YNYHPBIGKWCFOA-GNNUITGDSA-N. The full InChI is InChI=1S/C20H28O4/c1-9(2)11-7-13-17-15(16(11)18(22)19(13,5)23)12(10(3)4)8-14(21)20(17,6)24/h7-10,13,15-17,23-24H,1-6H3/t13-,15-,16+,17+,19+,20-/m0/s1.
What are the key properties of (1S,2S,3R,7R,8S,10R)-3,10-dihydroxy-3,10-dimethyl-6,12-di(propan-2-yl)tricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione?
(1S,2S,3R,7R,8S,10R)-3,10-dihydroxy-3,10-dimethyl-6,12-di(propan-2-yl)tricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione has a molecular weight of 332.44 g/mol, XLogP of 2.30, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,7R,8S,10R)-3,10-dihydroxy-3,10-dimethyl-6,12-di(propan-2-yl)tricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione is sourced from PubChem (CID 16753241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).