(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

C21H32O2 — CID 10734222

IUPAC(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
SMILESCO[C@@H]1[C@H]2C/C(C)=C\C[C@H]3C(C)(C)C=C[C@@]3(C)C(=O)[C@H]2C[C@H]1C
InChIInChI=1S/C21H32O2/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/h7,9-10,14-18H,8,11-12H2,1-6H3/b13-7-/t14-,15+,16+,17+,18+,21-/m1/s1
InChIKeyKLUQRHQTJSDTMN-YUIVSSFYSA-N
MW316.49 g/mol
LogP4.80
Rot. Bonds1

About (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

(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 (PubChem CID 10734222) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10734222
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Name(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
SMILESCO[C@@H]1[C@H]2C/C(C)=C\C[C@H]3C(C)(C)C=C[C@@]3(C)C(=O)[C@H]2C[C@H]1C
InChIInChI=1S/C21H32O2/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/h7,9-10,14-18H,8,11-12H2,1-6H3/b13-7-/t14-,15+,16+,17+,18+,21-/m1/s1
InChIKeyKLUQRHQTJSDTMN-YUIVSSFYSA-N
XLogP4.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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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
(1R,3S,6R,7R,10S)-6-hydroxy-3,10,12-trimethyl-6-propan-2-yltricyclo[8.2.2.03,7]tetradeca-11,13-dien-2-one
CID 163189185
3,18-Dolabelladiene
CID 54608901
(3aR,7R,7aS)-7-methoxy-3,3,6-trimethyl-3a,4,7,7a-tetrahydro-1H-inden-2-one
CID 11218041
(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
(1S,3S,6R,7S,10S)-6-hydroxy-3,10,12-trimethyl-6-propan-2-yltricyclo[8.2.2.03,7]tetradeca-11,13-dien-2-one
CID 90662691
3,4-Epoxy-14-oxo-7,18-dolabelladiene
CID 5916039
Divarinone
CID 6712174
ethane;(2R,3S,4R)-2-[(Z)-7-methoxyhept-2-enyl]-3-[4-methoxy-4-(1-methylcyclobutyl)butyl]-4-methylcyclopentan-1-one
CID 53631372

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@@H]1[C@H]2C/C(C)=C\C[C@H]3C(C)(C)C=C[C@@]3(C)C(=O)[C@H]2C[C@H]1C.
What is the InChIKey of (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?
The InChIKey is KLUQRHQTJSDTMN-YUIVSSFYSA-N. The full InChI is InChI=1S/C21H32O2/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/h7,9-10,14-18H,8,11-12H2,1-6H3/b13-7-/t14-,15+,16+,17+,18+,21-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 316.49 g/mol, XLogP of 4.80, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10734222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).