(1S,3R,7Z,9E,12S,13S,14R)-13-methoxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.03,7]pentadeca-4,7,9-trien-2-one

C21H30O2 — CID 10829104

IUPAC(1S,3R,7Z,9E,12S,13S,14R)-13-methoxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.03,7]pentadeca-4,7,9-trien-2-one
SMILESCO[C@@H]1[C@H]2C/C(C)=C/C=C3/C(C)(C)C=C[C@@]3(C)C(=O)[C@H]2C[C@H]1C
InChIInChI=1S/C21H30O2/c1-13-7-8-17-20(3,4)9-10-21(17,5)19(22)16-12-14(2)18(23-6)15(16)11-13/h7-10,14-16,18H,11-12H2,1-6H3/b13-7+,17-8-/t14-,15+,16+,18+,21-/m1/s1
InChIKeyAQVFYOZBFMGQHU-VTUMVFGZSA-N
MW314.47 g/mol
LogP4.72
Rot. Bonds1

About (1S,3R,7Z,9E,12S,13S,14R)-13-methoxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.03,7]pentadeca-4,7,9-trien-2-one

(1S,3R,7Z,9E,12S,13S,14R)-13-methoxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.03,7]pentadeca-4,7,9-trien-2-one (PubChem CID 10829104) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is (1S,3R,7Z,9E,12S,13S,14R)-13-methoxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.03,7]pentadeca-4,7,9-trien-2-one.

Molecular Properties

Compound Name(1S,3R,7Z,9E,12S,13S,14R)-13-methoxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.03,7]pentadeca-4,7,9-trien-2-one
PubChem CID10829104
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name(1S,3R,7Z,9E,12S,13S,14R)-13-methoxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.03,7]pentadeca-4,7,9-trien-2-one
SMILESCO[C@@H]1[C@H]2C/C(C)=C/C=C3/C(C)(C)C=C[C@@]3(C)C(=O)[C@H]2C[C@H]1C
InChIInChI=1S/C21H30O2/c1-13-7-8-17-20(3,4)9-10-21(17,5)19(22)16-12-14(2)18(23-6)15(16)11-13/h7-10,14-16,18H,11-12H2,1-6H3/b13-7+,17-8-/t14-,15+,16+,18+,21-/m1/s1
InChIKeyAQVFYOZBFMGQHU-VTUMVFGZSA-N
XLogP4.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,3R,7Z,9E,12S,13S,14R)-13-methoxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.03,7]pentadeca-4,7,9-trien-2-one with MolForge

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Launch Full Analysis

Related Compounds

(1R,3S,5S,12S,13S)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-15-one
CID 53326625
(1R,3S,5S,8E,12S,13S)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-15-one
CID 51040052
(1S,3R,5S,8E,12R,13S)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-15-one
CID 162908500
3,18-Dolabelladiene
CID 54608901
(1S,3R,7S,9Z,12S,13S,14R)-13-methoxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.03,7]pentadeca-4,9-dien-2-one
CID 10734222
(1S,6S,9R,10S,14R)-8-methoxytetracyclo[7.6.0.01,6.010,14]pentadec-12-en-2-one
CID 135069946
(3aR,4R,7aR)-4-(methoxymethyl)-6,7a-dimethyl-3a-prop-2-enyl-2,3,4,5-tetrahydroinden-1-one
CID 138966582
3,4-Epoxy-14-oxo-7,18-dolabelladiene
CID 5916039
1-(10,11-Dimethoxy-9-tricyclo[6.2.1.01,6]undeca-2,4,9-trienyl)ethanone
CID 67853355
1,5,9-Trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-15-one
CID 495821
(1S,5R,8E,12R,13S)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-15-one
CID 5468384
(1S,3R,5R,12R,13S)-1,5,9-trimethyl-13-prop-1-en-2-yl-4-oxatricyclo[10.3.0.03,5]pentadec-8-en-15-one
CID 6712324

Frequently Asked Questions

What is the IUPAC name of (1S,3R,7Z,9E,12S,13S,14R)-13-methoxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.03,7]pentadeca-4,7,9-trien-2-one?
The IUPAC name of (1S,3R,7Z,9E,12S,13S,14R)-13-methoxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.03,7]pentadeca-4,7,9-trien-2-one (CID 10829104) is (1S,3R,7Z,9E,12S,13S,14R)-13-methoxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.03,7]pentadeca-4,7,9-trien-2-one.
What is the SMILES notation for (1S,3R,7Z,9E,12S,13S,14R)-13-methoxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.03,7]pentadeca-4,7,9-trien-2-one?
The canonical SMILES for (1S,3R,7Z,9E,12S,13S,14R)-13-methoxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.03,7]pentadeca-4,7,9-trien-2-one is CO[C@@H]1[C@H]2C/C(C)=C/C=C3/C(C)(C)C=C[C@@]3(C)C(=O)[C@H]2C[C@H]1C.
What is the InChIKey of (1S,3R,7Z,9E,12S,13S,14R)-13-methoxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.03,7]pentadeca-4,7,9-trien-2-one?
The InChIKey is AQVFYOZBFMGQHU-VTUMVFGZSA-N. The full InChI is InChI=1S/C21H30O2/c1-13-7-8-17-20(3,4)9-10-21(17,5)19(22)16-12-14(2)18(23-6)15(16)11-13/h7-10,14-16,18H,11-12H2,1-6H3/b13-7+,17-8-/t14-,15+,16+,18+,21-/m1/s1.
What are the key properties of (1S,3R,7Z,9E,12S,13S,14R)-13-methoxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.03,7]pentadeca-4,7,9-trien-2-one?
(1S,3R,7Z,9E,12S,13S,14R)-13-methoxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.03,7]pentadeca-4,7,9-trien-2-one has a molecular weight of 314.47 g/mol, XLogP of 4.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,7Z,9E,12S,13S,14R)-13-methoxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.03,7]pentadeca-4,7,9-trien-2-one is sourced from PubChem (CID 10829104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).