(5S,8R)-9-methoxy-6,6,9-trimethyltricyclo[6.3.0.01,5]undecan-2-one

C15H24O2 — CID 134774752

IUPAC(5S,8R)-9-methoxy-6,6,9-trimethyltricyclo[6.3.0.01,5]undecan-2-one
SMILESCOC1(C)CCC23C(=O)CC[C@H]2C(C)(C)C[C@@H]13
InChIInChI=1S/C15H24O2/c1-13(2)9-11-14(3,17-4)7-8-15(11)10(13)5-6-12(15)16/h10-11H,5-9H2,1-4H3/t10-,11-,14?,15?/m0/s1
InChIKeyVXTCXUMTNXUWOH-WZWWUGBPSA-N
MW236.35 g/mol
LogP3.20
Rot. Bonds1

About (5S,8R)-9-methoxy-6,6,9-trimethyltricyclo[6.3.0.01,5]undecan-2-one

(5S,8R)-9-methoxy-6,6,9-trimethyltricyclo[6.3.0.01,5]undecan-2-one (PubChem CID 134774752) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (5S,8R)-9-methoxy-6,6,9-trimethyltricyclo[6.3.0.01,5]undecan-2-one.

Molecular Properties

Compound Name(5S,8R)-9-methoxy-6,6,9-trimethyltricyclo[6.3.0.01,5]undecan-2-one
PubChem CID134774752
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(5S,8R)-9-methoxy-6,6,9-trimethyltricyclo[6.3.0.01,5]undecan-2-one
SMILESCOC1(C)CCC23C(=O)CC[C@H]2C(C)(C)C[C@@H]13
InChIInChI=1S/C15H24O2/c1-13(2)9-11-14(3,17-4)7-8-15(11)10(13)5-6-12(15)16/h10-11H,5-9H2,1-4H3/t10-,11-,14?,15?/m0/s1
InChIKeyVXTCXUMTNXUWOH-WZWWUGBPSA-N
XLogP3.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (5S,8R)-9-methoxy-6,6,9-trimethyltricyclo[6.3.0.01,5]undecan-2-one with MolForge

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Related Compounds

(3R,3aR,3bS,6aS,7aR)-6a,7a-dihydroxy-3,3a,5,5-tetramethyl-1,3,3b,4,6,7-hexahydrocyclopenta[a]pentalen-2-one
CID 21578515
Chondroterpene E
CID 139589728
(3aS,3bR,6aR,7aS)-7a-hydroxy-3a,5,5-trimethyl-2,3b,4,6,6a,7-hexahydro-1H-cyclopenta[a]pentalen-3-one
CID 24862244
Tricyclo[6.3.0.0(1,5)]undecan-10-one, 4-hydroxy-5,9-dimethyl-
CID 592091
(1R,5R,8S)-5-hydroxytricyclo[6.3.0.01,5]undecan-4-one
CID 11819640
(1S,5S,8S)-10-hydroxy-3,3,5-trimethyltricyclo[6.3.0.01,5]undecan-2-one
CID 16751416
(1R,3S,5R,8S)-3-hydroxy-5,8-dimethyltricyclo[6.3.0.01,5]undecan-6-one
CID 23650014
(3aS,3bR,6aR,7aS)-7a-hydroxy-5,5-dimethyl-1,2,3a,3b,4,6,6a,7-octahydrocyclopenta[a]pentalen-3-one
CID 24886395
[(3R,3aR,3bR,4R,6aS,7aS)-3,3a,5,5-tetramethyl-2-oxo-1,3,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalen-4-yl] acetate
CID 56590832
(3aS,7aS)-7a-hydroxy-5,5-dimethyl-1,2,3a,3b,4,6,6a,7-octahydrocyclopenta[a]pentalen-3-one
CID 134856918
(1S,5S,8R)-5-hydroxytricyclo[6.3.0.01,5]undecan-4-one
CID 134860947
(5S,8S)-10-hydroxy-3,3,5-trimethyltricyclo[6.3.0.01,5]undecan-2-one
CID 135038511

Frequently Asked Questions

What is the IUPAC name of (5S,8R)-9-methoxy-6,6,9-trimethyltricyclo[6.3.0.01,5]undecan-2-one?
The IUPAC name of (5S,8R)-9-methoxy-6,6,9-trimethyltricyclo[6.3.0.01,5]undecan-2-one (CID 134774752) is (5S,8R)-9-methoxy-6,6,9-trimethyltricyclo[6.3.0.01,5]undecan-2-one.
What is the SMILES notation for (5S,8R)-9-methoxy-6,6,9-trimethyltricyclo[6.3.0.01,5]undecan-2-one?
The canonical SMILES for (5S,8R)-9-methoxy-6,6,9-trimethyltricyclo[6.3.0.01,5]undecan-2-one is COC1(C)CCC23C(=O)CC[C@H]2C(C)(C)C[C@@H]13.
What is the InChIKey of (5S,8R)-9-methoxy-6,6,9-trimethyltricyclo[6.3.0.01,5]undecan-2-one?
The InChIKey is VXTCXUMTNXUWOH-WZWWUGBPSA-N. The full InChI is InChI=1S/C15H24O2/c1-13(2)9-11-14(3,17-4)7-8-15(11)10(13)5-6-12(15)16/h10-11H,5-9H2,1-4H3/t10-,11-,14?,15?/m0/s1.
What are the key properties of (5S,8R)-9-methoxy-6,6,9-trimethyltricyclo[6.3.0.01,5]undecan-2-one?
(5S,8R)-9-methoxy-6,6,9-trimethyltricyclo[6.3.0.01,5]undecan-2-one has a molecular weight of 236.35 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R)-9-methoxy-6,6,9-trimethyltricyclo[6.3.0.01,5]undecan-2-one is sourced from PubChem (CID 134774752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).