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

C18H24O4 — CID 101433173

IUPAC(1R,2R,3S,7R,8R,10S)-3,10-dihydroxy-3,5,6,8,10,12-hexamethyltricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione
SMILESCC1=C[C@@H]2[C@H]3[C@H](C(C)=C(C)C(=O)[C@@]3(C)O)[C@@]1(C)C(=O)[C@@]2(C)O
InChIInChI=1S/C18H24O4/c1-8-7-11-13-12(16(8,4)15(20)17(11,5)21)9(2)10(3)14(19)18(13,6)22/h7,11-13,21-22H,1-6H3/t11-,12+,13+,16+,17+,18+/m1/s1
InChIKeyMFVSVWXLEDCITO-OQQRLUJQSA-N
MW304.39 g/mol
LogP1.80
Rot. Bonds

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

(1R,2R,3S,7R,8R,10S)-3,10-dihydroxy-3,5,6,8,10,12-hexamethyltricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione (PubChem CID 101433173) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is (1R,2R,3S,7R,8R,10S)-3,10-dihydroxy-3,5,6,8,10,12-hexamethyltricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione.

Molecular Properties

Compound Name(1R,2R,3S,7R,8R,10S)-3,10-dihydroxy-3,5,6,8,10,12-hexamethyltricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione
PubChem CID101433173
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name(1R,2R,3S,7R,8R,10S)-3,10-dihydroxy-3,5,6,8,10,12-hexamethyltricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione
SMILESCC1=C[C@@H]2[C@H]3[C@H](C(C)=C(C)C(=O)[C@@]3(C)O)[C@@]1(C)C(=O)[C@@]2(C)O
InChIInChI=1S/C18H24O4/c1-8-7-11-13-12(16(8,4)15(20)17(11,5)21)9(2)10(3)14(19)18(13,6)22/h7,11-13,21-22H,1-6H3/t11-,12+,13+,16+,17+,18+/m1/s1
InChIKeyMFVSVWXLEDCITO-OQQRLUJQSA-N
XLogP1.80
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

(3R)-3,10-dihydroxy-3,5,6,8,10,12-hexamethyltricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione
CID 135013103
(1S,2S,3R,7S,8S,10S)-3,10-dihydroxy-3,5,8,10-tetramethyltricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione
CID 98405885
(1S,2S,3R,7R,8R,10R)-3,10-dihydroxy-3,5,8,10-tetramethyltricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione
CID 16753193
2-hydroxy-2,4-dimethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one
CID 130036381
(4S)-4-hydroxy-2,3,6,6-tetramethylcyclohex-2-en-1-one
CID 58913857
(1R,2R,7R,8R,10R)-4,10-dihydroxy-3,5,8,10-tetramethyltricyclo[6.2.2.02,7]dodeca-3,5,11-trien-9-one
CID 124807724
(2S,3S,4S)-2-hydroxy-2,5,5-trimethyl-3,4-diphenylcyclopentan-1-one
CID 102142694
(5R,6S)-5,6-dihydroxy-2,6-dimethylcyclohex-2-ene-1,4-dione
CID 131004983
(5R)-5-hydroxy-2,3,5-trimethylcyclohex-2-ene-1,4-dione
CID 170009983
1',9'-dimethylspiro[1,3-dioxolane-2,11'-tricyclo[5.2.2.02,6]undec-8-ene]-4'-one
CID 135038802
3,6-dihydroxy-5,6-dimethylcyclohexa-2,4-dien-1-one
CID 130030729
propanoic acid;3,4,5-trimethylcyclohexa-1,5-diene-1,4-diol
CID 175041880

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,7R,8R,10S)-3,10-dihydroxy-3,5,6,8,10,12-hexamethyltricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione?
The IUPAC name of (1R,2R,3S,7R,8R,10S)-3,10-dihydroxy-3,5,6,8,10,12-hexamethyltricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione (CID 101433173) is (1R,2R,3S,7R,8R,10S)-3,10-dihydroxy-3,5,6,8,10,12-hexamethyltricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione.
What is the SMILES notation for (1R,2R,3S,7R,8R,10S)-3,10-dihydroxy-3,5,6,8,10,12-hexamethyltricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione?
The canonical SMILES for (1R,2R,3S,7R,8R,10S)-3,10-dihydroxy-3,5,6,8,10,12-hexamethyltricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione is CC1=C[C@@H]2[C@H]3[C@H](C(C)=C(C)C(=O)[C@@]3(C)O)[C@@]1(C)C(=O)[C@@]2(C)O.
What is the InChIKey of (1R,2R,3S,7R,8R,10S)-3,10-dihydroxy-3,5,6,8,10,12-hexamethyltricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione?
The InChIKey is MFVSVWXLEDCITO-OQQRLUJQSA-N. The full InChI is InChI=1S/C18H24O4/c1-8-7-11-13-12(16(8,4)15(20)17(11,5)21)9(2)10(3)14(19)18(13,6)22/h7,11-13,21-22H,1-6H3/t11-,12+,13+,16+,17+,18+/m1/s1.
What are the key properties of (1R,2R,3S,7R,8R,10S)-3,10-dihydroxy-3,5,6,8,10,12-hexamethyltricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione?
(1R,2R,3S,7R,8R,10S)-3,10-dihydroxy-3,5,6,8,10,12-hexamethyltricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione has a molecular weight of 304.39 g/mol, XLogP of 1.80, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,7R,8R,10S)-3,10-dihydroxy-3,5,6,8,10,12-hexamethyltricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione is sourced from PubChem (CID 101433173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).