(1R,9S)-9-methoxy-12,15,15-trimethyltricyclo[9.3.1.03,8]pentadeca-3(8),5,11-trien-2-one

C19H26O2 — CID 11437645

IUPAC(1R,9S)-9-methoxy-12,15,15-trimethyltricyclo[9.3.1.03,8]pentadeca-3(8),5,11-trien-2-one
SMILESCO[C@H]1CC2=C(C)CC[C@@H](C(=O)C3=C1CC=CC3)C2(C)C
InChIInChI=1S/C19H26O2/c1-12-9-10-15-18(20)14-8-6-5-7-13(14)17(21-4)11-16(12)19(15,2)3/h5-6,15,17H,7-11H2,1-4H3/t15-,17-/m0/s1
InChIKeyUUZSXANVRBWRIA-RDJZCZTQSA-N
MW286.41 g/mol
LogP4.37
Rot. Bonds1

About (1R,9S)-9-methoxy-12,15,15-trimethyltricyclo[9.3.1.03,8]pentadeca-3(8),5,11-trien-2-one

(1R,9S)-9-methoxy-12,15,15-trimethyltricyclo[9.3.1.03,8]pentadeca-3(8),5,11-trien-2-one (PubChem CID 11437645) has the molecular formula C19H26O2 and a molecular weight of 286.41 g/mol. Its IUPAC name is (1R,9S)-9-methoxy-12,15,15-trimethyltricyclo[9.3.1.03,8]pentadeca-3(8),5,11-trien-2-one.

Molecular Properties

Compound Name(1R,9S)-9-methoxy-12,15,15-trimethyltricyclo[9.3.1.03,8]pentadeca-3(8),5,11-trien-2-one
PubChem CID11437645
Molecular FormulaC19H26O2
Molecular Weight286.41 g/mol
Exact Mass286.19
IUPAC Name(1R,9S)-9-methoxy-12,15,15-trimethyltricyclo[9.3.1.03,8]pentadeca-3(8),5,11-trien-2-one
SMILESCO[C@H]1CC2=C(C)CC[C@@H](C(=O)C3=C1CC=CC3)C2(C)C
InChIInChI=1S/C19H26O2/c1-12-9-10-15-18(20)14-8-6-5-7-13(14)17(21-4)11-16(12)19(15,2)3/h5-6,15,17H,7-11H2,1-4H3/t15-,17-/m0/s1
InChIKeyUUZSXANVRBWRIA-RDJZCZTQSA-N
XLogP4.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 5281526
Isopetasin
CID 5318627
[(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] (E)-2-methylbut-2-enoate
CID 12314124
Neopetasin
CID 6440434
NCGC00380444-01_C16H20O3_2-Naphthaleneacetic acid, 1,2,3,7,8,8a-hexahydro-8,8a-dimethyl-alpha-methylene-7-oxo-, methyl ester, (2R,8R,8aR)-
CID 15699298
Cespihypotin R
CID 25178793
[(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] 3-methylbut-2-enoate
CID 101928819
methyl (1R,5S,6R)-1,5,6-trimethyl-8-oxo-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,6,7-tetrahydro-2H-naphthalene-1-carboxylate
CID 156012801
Sugikurojin F
CID 11566133
(3S)-3-acetoxyeremophil-1(2),7(11),9(10)-trien-8-one
CID 16104919
[(1R,4aR,5S)-4a,5-dimethyl-2-oxo-3-propan-2-ylidene-4,5,6,7-tetrahydro-1H-naphthalen-1-yl] acetate
CID 101596704
(1,8a-Dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl) 2-methylbut-2-enoate
CID 3504628

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-9-methoxy-12,15,15-trimethyltricyclo[9.3.1.03,8]pentadeca-3(8),5,11-trien-2-one?
The IUPAC name of (1R,9S)-9-methoxy-12,15,15-trimethyltricyclo[9.3.1.03,8]pentadeca-3(8),5,11-trien-2-one (CID 11437645) is (1R,9S)-9-methoxy-12,15,15-trimethyltricyclo[9.3.1.03,8]pentadeca-3(8),5,11-trien-2-one.
What is the SMILES notation for (1R,9S)-9-methoxy-12,15,15-trimethyltricyclo[9.3.1.03,8]pentadeca-3(8),5,11-trien-2-one?
The canonical SMILES for (1R,9S)-9-methoxy-12,15,15-trimethyltricyclo[9.3.1.03,8]pentadeca-3(8),5,11-trien-2-one is CO[C@H]1CC2=C(C)CC[C@@H](C(=O)C3=C1CC=CC3)C2(C)C.
What is the InChIKey of (1R,9S)-9-methoxy-12,15,15-trimethyltricyclo[9.3.1.03,8]pentadeca-3(8),5,11-trien-2-one?
The InChIKey is UUZSXANVRBWRIA-RDJZCZTQSA-N. The full InChI is InChI=1S/C19H26O2/c1-12-9-10-15-18(20)14-8-6-5-7-13(14)17(21-4)11-16(12)19(15,2)3/h5-6,15,17H,7-11H2,1-4H3/t15-,17-/m0/s1.
What are the key properties of (1R,9S)-9-methoxy-12,15,15-trimethyltricyclo[9.3.1.03,8]pentadeca-3(8),5,11-trien-2-one?
(1R,9S)-9-methoxy-12,15,15-trimethyltricyclo[9.3.1.03,8]pentadeca-3(8),5,11-trien-2-one has a molecular weight of 286.41 g/mol, XLogP of 4.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-9-methoxy-12,15,15-trimethyltricyclo[9.3.1.03,8]pentadeca-3(8),5,11-trien-2-one is sourced from PubChem (CID 11437645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).