(1S,2R,6R,8S)-10-hydroxy-2,6,9-trimethyltricyclo[6.3.1.01,6]dodec-9-ene-5,11,12-trione

C15H18O4 — CID 139053895

IUPAC(1S,2R,6R,8S)-10-hydroxy-2,6,9-trimethyltricyclo[6.3.1.01,6]dodec-9-ene-5,11,12-trione
SMILESCC1=C(O)C(=O)[C@]23C(=O)[C@H]1C[C@@]2(C)C(=O)CC[C@H]3C
InChIInChI=1S/C15H18O4/c1-7-4-5-10(16)14(3)6-9-8(2)11(17)13(19)15(7,14)12(9)18/h7,9,17H,4-6H2,1-3H3/t7-,9+,14+,15+/m1/s1
InChIKeyNCCGDCVQEBLKNP-ZWZLLUCSSA-N
MW262.30 g/mol
LogP1.98
Rot. Bonds

About (1S,2R,6R,8S)-10-hydroxy-2,6,9-trimethyltricyclo[6.3.1.01,6]dodec-9-ene-5,11,12-trione

(1S,2R,6R,8S)-10-hydroxy-2,6,9-trimethyltricyclo[6.3.1.01,6]dodec-9-ene-5,11,12-trione (PubChem CID 139053895) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is (1S,2R,6R,8S)-10-hydroxy-2,6,9-trimethyltricyclo[6.3.1.01,6]dodec-9-ene-5,11,12-trione.

Molecular Properties

Compound Name(1S,2R,6R,8S)-10-hydroxy-2,6,9-trimethyltricyclo[6.3.1.01,6]dodec-9-ene-5,11,12-trione
PubChem CID139053895
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Name(1S,2R,6R,8S)-10-hydroxy-2,6,9-trimethyltricyclo[6.3.1.01,6]dodec-9-ene-5,11,12-trione
SMILESCC1=C(O)C(=O)[C@]23C(=O)[C@H]1C[C@@]2(C)C(=O)CC[C@H]3C
InChIInChI=1S/C15H18O4/c1-7-4-5-10(16)14(3)6-9-8(2)11(17)13(19)15(7,14)12(9)18/h7,9,17H,4-6H2,1-3H3/t7-,9+,14+,15+/m1/s1
InChIKeyNCCGDCVQEBLKNP-ZWZLLUCSSA-N
XLogP1.98
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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Rhodocorane E
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8-Hydroxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[e]naphthalene-7,10-dione
CID 496898
Elisabetina
CID 15377592
(1S,3S,3aR,6S,6aS,10aS)-8-hydroxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[e]naphthalene-7,10-dione
CID 134837876
(1R,2S,7S,8S)-4,10-dihydroxy-2,11-dimethyl-5,8-bis[(2R)-6-methylhept-5-en-2-yl]tricyclo[6.3.1.02,7]dodeca-4,10-diene-3,6,9,12-tetrone
CID 154718141
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CID 154083095
(1R,3R,3aS,6R,6aR,10aR)-8-hydroxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[e]naphthalene-7,10-dione
CID 11278520
10-Hydroxy-2,6,9-trimethyltricyclo[6.3.1.01,6]dodec-9-ene-5,11,12-trione
CID 102245858
4,10-Dihydroxy-2,11-dimethyl-5,8-bis(6-methylhept-5-en-2-yl)tricyclo[6.3.1.02,7]dodeca-4,10-diene-3,6,9,12-tetrone
CID 163115807
7-Hydroxy-1,8-dimethyl-4-propan-2-ylspiro[4.5]dec-7-ene-6,9,10-trione
CID 163121433

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,8S)-10-hydroxy-2,6,9-trimethyltricyclo[6.3.1.01,6]dodec-9-ene-5,11,12-trione?
The IUPAC name of (1S,2R,6R,8S)-10-hydroxy-2,6,9-trimethyltricyclo[6.3.1.01,6]dodec-9-ene-5,11,12-trione (CID 139053895) is (1S,2R,6R,8S)-10-hydroxy-2,6,9-trimethyltricyclo[6.3.1.01,6]dodec-9-ene-5,11,12-trione.
What is the SMILES notation for (1S,2R,6R,8S)-10-hydroxy-2,6,9-trimethyltricyclo[6.3.1.01,6]dodec-9-ene-5,11,12-trione?
The canonical SMILES for (1S,2R,6R,8S)-10-hydroxy-2,6,9-trimethyltricyclo[6.3.1.01,6]dodec-9-ene-5,11,12-trione is CC1=C(O)C(=O)[C@]23C(=O)[C@H]1C[C@@]2(C)C(=O)CC[C@H]3C.
What is the InChIKey of (1S,2R,6R,8S)-10-hydroxy-2,6,9-trimethyltricyclo[6.3.1.01,6]dodec-9-ene-5,11,12-trione?
The InChIKey is NCCGDCVQEBLKNP-ZWZLLUCSSA-N. The full InChI is InChI=1S/C15H18O4/c1-7-4-5-10(16)14(3)6-9-8(2)11(17)13(19)15(7,14)12(9)18/h7,9,17H,4-6H2,1-3H3/t7-,9+,14+,15+/m1/s1.
What are the key properties of (1S,2R,6R,8S)-10-hydroxy-2,6,9-trimethyltricyclo[6.3.1.01,6]dodec-9-ene-5,11,12-trione?
(1S,2R,6R,8S)-10-hydroxy-2,6,9-trimethyltricyclo[6.3.1.01,6]dodec-9-ene-5,11,12-trione has a molecular weight of 262.30 g/mol, XLogP of 1.98, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,8S)-10-hydroxy-2,6,9-trimethyltricyclo[6.3.1.01,6]dodec-9-ene-5,11,12-trione is sourced from PubChem (CID 139053895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).