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

C19H26O2 — CID 174316376

IUPAC(1E,3R,14S)-14-(methoxymethyl)-3,6-dimethyl-10-methylidenetricyclo[9.3.0.03,7]tetradeca-1,6-dien-9-one
SMILESC=C1C(=O)CC2=C(C)CC[C@]2(C)/C=C2\C1CC[C@@H]2COC
InChIInChI=1S/C19H26O2/c1-12-7-8-19(3)10-16-14(11-21-4)5-6-15(16)13(2)18(20)9-17(12)19/h10,14-15H,2,5-9,11H2,1,3-4H3/b16-10-/t14-,15?,19-/m1/s1
InChIKeyVEQCATZYHDNRMZ-MQKNKCOMSA-N
MW286.41 g/mol
LogP4.23
Rot. Bonds2

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

(1E,3R,14S)-14-(methoxymethyl)-3,6-dimethyl-10-methylidenetricyclo[9.3.0.03,7]tetradeca-1,6-dien-9-one (PubChem CID 174316376) has the molecular formula C19H26O2 and a molecular weight of 286.41 g/mol. Its IUPAC name is (1E,3R,14S)-14-(methoxymethyl)-3,6-dimethyl-10-methylidenetricyclo[9.3.0.03,7]tetradeca-1,6-dien-9-one.

Molecular Properties

Compound Name(1E,3R,14S)-14-(methoxymethyl)-3,6-dimethyl-10-methylidenetricyclo[9.3.0.03,7]tetradeca-1,6-dien-9-one
PubChem CID174316376
Molecular FormulaC19H26O2
Molecular Weight286.41 g/mol
Exact Mass286.19
IUPAC Name(1E,3R,14S)-14-(methoxymethyl)-3,6-dimethyl-10-methylidenetricyclo[9.3.0.03,7]tetradeca-1,6-dien-9-one
SMILESC=C1C(=O)CC2=C(C)CC[C@]2(C)/C=C2\C1CC[C@@H]2COC
InChIInChI=1S/C19H26O2/c1-12-7-8-19(3)10-16-14(11-21-4)5-6-15(16)13(2)18(20)9-17(12)19/h10,14-15H,2,5-9,11H2,1,3-4H3/b16-10-/t14-,15?,19-/m1/s1
InChIKeyVEQCATZYHDNRMZ-MQKNKCOMSA-N
XLogP4.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.41
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,3R,14S)-14-(methoxymethyl)-3,6-dimethyl-10-methylidenetricyclo[9.3.0.03,7]tetradeca-1,6-dien-9-one?
The IUPAC name of (1E,3R,14S)-14-(methoxymethyl)-3,6-dimethyl-10-methylidenetricyclo[9.3.0.03,7]tetradeca-1,6-dien-9-one (CID 174316376) is (1E,3R,14S)-14-(methoxymethyl)-3,6-dimethyl-10-methylidenetricyclo[9.3.0.03,7]tetradeca-1,6-dien-9-one.
What is the SMILES notation for (1E,3R,14S)-14-(methoxymethyl)-3,6-dimethyl-10-methylidenetricyclo[9.3.0.03,7]tetradeca-1,6-dien-9-one?
The canonical SMILES for (1E,3R,14S)-14-(methoxymethyl)-3,6-dimethyl-10-methylidenetricyclo[9.3.0.03,7]tetradeca-1,6-dien-9-one is C=C1C(=O)CC2=C(C)CC[C@]2(C)/C=C2\C1CC[C@@H]2COC.
What is the InChIKey of (1E,3R,14S)-14-(methoxymethyl)-3,6-dimethyl-10-methylidenetricyclo[9.3.0.03,7]tetradeca-1,6-dien-9-one?
The InChIKey is VEQCATZYHDNRMZ-MQKNKCOMSA-N. The full InChI is InChI=1S/C19H26O2/c1-12-7-8-19(3)10-16-14(11-21-4)5-6-15(16)13(2)18(20)9-17(12)19/h10,14-15H,2,5-9,11H2,1,3-4H3/b16-10-/t14-,15?,19-/m1/s1.
What are the key properties of (1E,3R,14S)-14-(methoxymethyl)-3,6-dimethyl-10-methylidenetricyclo[9.3.0.03,7]tetradeca-1,6-dien-9-one?
(1E,3R,14S)-14-(methoxymethyl)-3,6-dimethyl-10-methylidenetricyclo[9.3.0.03,7]tetradeca-1,6-dien-9-one has a molecular weight of 286.41 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3R,14S)-14-(methoxymethyl)-3,6-dimethyl-10-methylidenetricyclo[9.3.0.03,7]tetradeca-1,6-dien-9-one is sourced from PubChem (CID 174316376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).