(1E,3R,10R,14S)-14-(methoxymethyl)-3,6,10-trimethyltricyclo[9.3.0.03,7]tetradeca-1,6-dien-9-one

C19H28O2 — CID 174316044

IUPAC(1E,3R,10R,14S)-14-(methoxymethyl)-3,6,10-trimethyltricyclo[9.3.0.03,7]tetradeca-1,6-dien-9-one
SMILESCOC[C@H]1CCC2/C1=C\[C@@]1(C)CCC(C)=C1CC(=O)[C@@H]2C
InChIInChI=1S/C19H28O2/c1-12-7-8-19(3)10-16-14(11-21-4)5-6-15(16)13(2)18(20)9-17(12)19/h10,13-15H,5-9,11H2,1-4H3/b16-10-/t13-,14-,15?,19-/m1/s1
InChIKeyOEUNXKRSKKHKTL-MEOWJDLWSA-N
MW288.43 g/mol
LogP4.31
Rot. Bonds2

About (1E,3R,10R,14S)-14-(methoxymethyl)-3,6,10-trimethyltricyclo[9.3.0.03,7]tetradeca-1,6-dien-9-one

(1E,3R,10R,14S)-14-(methoxymethyl)-3,6,10-trimethyltricyclo[9.3.0.03,7]tetradeca-1,6-dien-9-one (PubChem CID 174316044) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is (1E,3R,10R,14S)-14-(methoxymethyl)-3,6,10-trimethyltricyclo[9.3.0.03,7]tetradeca-1,6-dien-9-one.

Molecular Properties

Compound Name(1E,3R,10R,14S)-14-(methoxymethyl)-3,6,10-trimethyltricyclo[9.3.0.03,7]tetradeca-1,6-dien-9-one
PubChem CID174316044
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name(1E,3R,10R,14S)-14-(methoxymethyl)-3,6,10-trimethyltricyclo[9.3.0.03,7]tetradeca-1,6-dien-9-one
SMILESCOC[C@H]1CCC2/C1=C\[C@@]1(C)CCC(C)=C1CC(=O)[C@@H]2C
InChIInChI=1S/C19H28O2/c1-12-7-8-19(3)10-16-14(11-21-4)5-6-15(16)13(2)18(20)9-17(12)19/h10,13-15H,5-9,11H2,1-4H3/b16-10-/t13-,14-,15?,19-/m1/s1
InChIKeyOEUNXKRSKKHKTL-MEOWJDLWSA-N
XLogP4.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 54.31
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

(1R,3E,7S,8S,11S,12S)-7,8-Epoxy-14-oxo-3,18-dolabelladiene
CID 51040055
rel-(1R,3Z,7S,8S,11S,12S)-7,8-Epoxy-14-oxo-3,18-dolabelladiene
CID 51040056
8beta-Hydroxyfusicocca-1,10(14)-diene-16-al
CID 90658320
methyl (1R,2S,5S,8R)-2,6,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-5-carboxylate
CID 15479093
methyl (1S,2S,5S,8R)-2,6,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-5-carboxylate
CID 162960156
(1S,4S,6S,12R,15S)-4,9,12-trimethyl-15-prop-1-en-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-13-one
CID 163005798
(3aS,4R,6aR)-3a-[3-(methoxymethoxy)propyl]-3,4-dimethyl-4,5,6,6a-tetrahydropentalen-1-one
CID 11807157
2-(5-Hydroxypent-1-en-2-yl)-2-methyl-3-(4-methylpent-3-enyl)cyclopentan-1-one
CID 132560956
6a-(1-Hydroxy-2-methylheptan-2-yl)-3,4-dimethyl-3a,4,5,6-tetrahydropentalen-1-one
CID 134855335
methyl (2S,3R,3aR,6aR)-3,3a,6,6a-tetramethyl-1,2,3,4-tetrahydropentalene-2-carboxylate
CID 135038616
cis-(2S,3S)-2-(5-hydroxypent-1-en-2-yl)-2-methyl-3-(4-methylpent-3-enyl)cyclopentan-1-one
CID 135044296
cis-methyl (1S,4R)-1-methyl-4-[(2R)-6-methylhept-5-en-2-yl]-2-oxocyclopentane-1-carboxylate
CID 135050104

Frequently Asked Questions

What is the IUPAC name of (1E,3R,10R,14S)-14-(methoxymethyl)-3,6,10-trimethyltricyclo[9.3.0.03,7]tetradeca-1,6-dien-9-one?
The IUPAC name of (1E,3R,10R,14S)-14-(methoxymethyl)-3,6,10-trimethyltricyclo[9.3.0.03,7]tetradeca-1,6-dien-9-one (CID 174316044) is (1E,3R,10R,14S)-14-(methoxymethyl)-3,6,10-trimethyltricyclo[9.3.0.03,7]tetradeca-1,6-dien-9-one.
What is the SMILES notation for (1E,3R,10R,14S)-14-(methoxymethyl)-3,6,10-trimethyltricyclo[9.3.0.03,7]tetradeca-1,6-dien-9-one?
The canonical SMILES for (1E,3R,10R,14S)-14-(methoxymethyl)-3,6,10-trimethyltricyclo[9.3.0.03,7]tetradeca-1,6-dien-9-one is COC[C@H]1CCC2/C1=C\[C@@]1(C)CCC(C)=C1CC(=O)[C@@H]2C.
What is the InChIKey of (1E,3R,10R,14S)-14-(methoxymethyl)-3,6,10-trimethyltricyclo[9.3.0.03,7]tetradeca-1,6-dien-9-one?
The InChIKey is OEUNXKRSKKHKTL-MEOWJDLWSA-N. The full InChI is InChI=1S/C19H28O2/c1-12-7-8-19(3)10-16-14(11-21-4)5-6-15(16)13(2)18(20)9-17(12)19/h10,13-15H,5-9,11H2,1-4H3/b16-10-/t13-,14-,15?,19-/m1/s1.
What are the key properties of (1E,3R,10R,14S)-14-(methoxymethyl)-3,6,10-trimethyltricyclo[9.3.0.03,7]tetradeca-1,6-dien-9-one?
(1E,3R,10R,14S)-14-(methoxymethyl)-3,6,10-trimethyltricyclo[9.3.0.03,7]tetradeca-1,6-dien-9-one has a molecular weight of 288.43 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3R,10R,14S)-14-(methoxymethyl)-3,6,10-trimethyltricyclo[9.3.0.03,7]tetradeca-1,6-dien-9-one is sourced from PubChem (CID 174316044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).