(1S,3S,7R,9E,12S,13S,14R)-13-methoxy-6,6,10,14-tetramethyltricyclo[10.3.0.03,7]pentadec-9-ene-2,4-dione

C20H30O3 — CID 10519619

IUPAC(1S,3S,7R,9E,12S,13S,14R)-13-methoxy-6,6,10,14-tetramethyltricyclo[10.3.0.03,7]pentadec-9-ene-2,4-dione
SMILESCO[C@@H]1[C@H]2C/C(C)=C/C[C@@H]3[C@@H](C(=O)CC3(C)C)C(=O)[C@H]2C[C@H]1C
InChIInChI=1S/C20H30O3/c1-11-6-7-15-17(16(21)10-20(15,3)4)18(22)13-9-12(2)19(23-5)14(13)8-11/h6,12-15,17,19H,7-10H2,1-5H3/b11-6+/t12-,13+,14+,15-,17+,19+/m1/s1
InChIKeyDPRPCKUJLMJXMA-BUOCQXKYSA-N
MW318.46 g/mol
LogP3.81
Rot. Bonds1

About (1S,3S,7R,9E,12S,13S,14R)-13-methoxy-6,6,10,14-tetramethyltricyclo[10.3.0.03,7]pentadec-9-ene-2,4-dione

(1S,3S,7R,9E,12S,13S,14R)-13-methoxy-6,6,10,14-tetramethyltricyclo[10.3.0.03,7]pentadec-9-ene-2,4-dione (PubChem CID 10519619) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (1S,3S,7R,9E,12S,13S,14R)-13-methoxy-6,6,10,14-tetramethyltricyclo[10.3.0.03,7]pentadec-9-ene-2,4-dione.

Molecular Properties

Compound Name(1S,3S,7R,9E,12S,13S,14R)-13-methoxy-6,6,10,14-tetramethyltricyclo[10.3.0.03,7]pentadec-9-ene-2,4-dione
PubChem CID10519619
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(1S,3S,7R,9E,12S,13S,14R)-13-methoxy-6,6,10,14-tetramethyltricyclo[10.3.0.03,7]pentadec-9-ene-2,4-dione
SMILESCO[C@@H]1[C@H]2C/C(C)=C/C[C@@H]3[C@@H](C(=O)CC3(C)C)C(=O)[C@H]2C[C@H]1C
InChIInChI=1S/C20H30O3/c1-11-6-7-15-17(16(21)10-20(15,3)4)18(22)13-9-12(2)19(23-5)14(13)8-11/h6,12-15,17,19H,7-10H2,1-5H3/b11-6+/t12-,13+,14+,15-,17+,19+/m1/s1
InChIKeyDPRPCKUJLMJXMA-BUOCQXKYSA-N
XLogP3.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,3S,7R,9E,12S,13S,14R)-13-methoxy-6,6,10,14-tetramethyltricyclo[10.3.0.03,7]pentadec-9-ene-2,4-dione 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
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
(3aR,7R,7aS)-7-methoxy-3,3,6-trimethyl-3a,4,7,7a-tetrahydro-1H-inden-2-one
CID 11218041
(1S,2R,8R,11R,14R)-2,5-dimethyl-2-(4-methylpent-3-enyl)-12-oxatetracyclo[6.5.1.04,14.011,14]tetradec-4-en-3-one
CID 135067200
(1S,6S,9R,10S,14R)-8-methoxytetracyclo[7.6.0.01,6.010,14]pentadec-12-en-2-one
CID 135069946
(6aS,9aS)-8-hydroxy-7,7-dimethyl-2,3,6a,7,8,9-hexahydro-1H-cyclopenta[d]inden-5(6H)-one
CID 162786802
3,4-Epoxy-14-oxo-7,18-dolabelladiene
CID 5916039
(5R,8R,11S)-11-methoxy-2,6,6,8-tetramethyltricyclo[6.3.0.01,5]undec-2-en-4-one
CID 101607655
1-(7a-methoxy-3a,7-dimethyl-2,3,4,5-tetrahydro-1H-inden-2-yl)-2-methylpropan-1-one
CID 91494007

Frequently Asked Questions

What is the IUPAC name of (1S,3S,7R,9E,12S,13S,14R)-13-methoxy-6,6,10,14-tetramethyltricyclo[10.3.0.03,7]pentadec-9-ene-2,4-dione?
The IUPAC name of (1S,3S,7R,9E,12S,13S,14R)-13-methoxy-6,6,10,14-tetramethyltricyclo[10.3.0.03,7]pentadec-9-ene-2,4-dione (CID 10519619) is (1S,3S,7R,9E,12S,13S,14R)-13-methoxy-6,6,10,14-tetramethyltricyclo[10.3.0.03,7]pentadec-9-ene-2,4-dione.
What is the SMILES notation for (1S,3S,7R,9E,12S,13S,14R)-13-methoxy-6,6,10,14-tetramethyltricyclo[10.3.0.03,7]pentadec-9-ene-2,4-dione?
The canonical SMILES for (1S,3S,7R,9E,12S,13S,14R)-13-methoxy-6,6,10,14-tetramethyltricyclo[10.3.0.03,7]pentadec-9-ene-2,4-dione is CO[C@@H]1[C@H]2C/C(C)=C/C[C@@H]3[C@@H](C(=O)CC3(C)C)C(=O)[C@H]2C[C@H]1C.
What is the InChIKey of (1S,3S,7R,9E,12S,13S,14R)-13-methoxy-6,6,10,14-tetramethyltricyclo[10.3.0.03,7]pentadec-9-ene-2,4-dione?
The InChIKey is DPRPCKUJLMJXMA-BUOCQXKYSA-N. The full InChI is InChI=1S/C20H30O3/c1-11-6-7-15-17(16(21)10-20(15,3)4)18(22)13-9-12(2)19(23-5)14(13)8-11/h6,12-15,17,19H,7-10H2,1-5H3/b11-6+/t12-,13+,14+,15-,17+,19+/m1/s1.
What are the key properties of (1S,3S,7R,9E,12S,13S,14R)-13-methoxy-6,6,10,14-tetramethyltricyclo[10.3.0.03,7]pentadec-9-ene-2,4-dione?
(1S,3S,7R,9E,12S,13S,14R)-13-methoxy-6,6,10,14-tetramethyltricyclo[10.3.0.03,7]pentadec-9-ene-2,4-dione has a molecular weight of 318.46 g/mol, XLogP of 3.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,7R,9E,12S,13S,14R)-13-methoxy-6,6,10,14-tetramethyltricyclo[10.3.0.03,7]pentadec-9-ene-2,4-dione is sourced from PubChem (CID 10519619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).