(3S)-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 56589133

IUPAC(3S)-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=CC2C3C(C(C(C)C)=CC(=O)C3(C)O)C1C(=O)C2(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
InChIKeyYNYHPBIGKWCFOA-UHFFFAOYSA-N
MW332.44 g/mol
LogP2.30
Rot. Bonds2

About (3S)-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

(3S)-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 56589133) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (3S)-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(3S)-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 CID56589133
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(3S)-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=CC2C3C(C(C(C)C)=CC(=O)C3(C)O)C1C(=O)C2(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
InChIKeyYNYHPBIGKWCFOA-UHFFFAOYSA-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 (3S)-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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Related Compounds

3-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione
CID 44567043
(4aR,5S,8R,8aR)-8-hydroxy-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one
CID 15275959
10alpha-Hydroxyamorph-4-en-3-one
CID 10847433
5,9-Dihydroxy-1,5,7,9-tetramethyl-1,4a,5,8a-tetrahydro-1,4-ethanonaphthalene-6,10(4h)-dione
CID 241776
5,9-Dihydroxy-1,3,5,7,8a,9-hexamethyl-1,4a,5,8a-tetrahydro-1,4-ethanonaphthalene-6,10(4h)-dione
CID 241777
(4aR,5S,8R,8aS)-8-hydroxy-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one
CID 10014358
Maytenone
CID 44558957
(4aR,5S,8S,8aR)-8-hydroxy-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one
CID 101652097
9a-Hydroxy-1,8(14),15-isopimaratrien-3,11-dione
CID 15225873
3,10-Dihydroxy-5,11-dielmenthadiene-4,9-dione
CID 16753241
(4aR,5R,8R,8aS)-5-hydroxy-3,8-dimethyl-5-propan-2-yl-1,4a,6,7,8,8a-hexahydronaphthalen-2-one
CID 101690796
(4aS,5S,8S,8aS)-8-hydroxy-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one
CID 162899986

Frequently Asked Questions

What is the IUPAC name of (3S)-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 (3S)-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 56589133) is (3S)-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 (3S)-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 (3S)-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=CC2C3C(C(C(C)C)=CC(=O)C3(C)O)C1C(=O)C2(C)O.
What is the InChIKey of (3S)-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-UHFFFAOYSA-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.
What are the key properties of (3S)-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?
(3S)-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 (3S)-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 56589133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).