(1S,4S,6S,10R,14S)-4-methyl-9-methylidene-14-penta-3,4-dienyl-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one

C19H26O3 — CID 10518481

IUPAC(1S,4S,6S,10R,14S)-4-methyl-9-methylidene-14-penta-3,4-dienyl-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one
SMILESC=C=CCC[C@@H]1C(=O)OC[C@H]2C(=C)CC[C@@H]3O[C@@]3(C)CC[C@H]12
InChIInChI=1S/C19H26O3/c1-4-5-6-7-15-14-10-11-19(3)17(22-19)9-8-13(2)16(14)12-21-18(15)20/h5,14-17H,1-2,6-12H2,3H3/t14-,15+,16+,17+,19+/m1/s1
InChIKeyDQTYNKVIRJYJRR-QSUVVDIXSA-N
MW302.41 g/mol
LogP3.80
Rot. Bonds3

About (1S,4S,6S,10R,14S)-4-methyl-9-methylidene-14-penta-3,4-dienyl-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one

(1S,4S,6S,10R,14S)-4-methyl-9-methylidene-14-penta-3,4-dienyl-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one (PubChem CID 10518481) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is (1S,4S,6S,10R,14S)-4-methyl-9-methylidene-14-penta-3,4-dienyl-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one.

Molecular Properties

Compound Name(1S,4S,6S,10R,14S)-4-methyl-9-methylidene-14-penta-3,4-dienyl-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one
PubChem CID10518481
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name(1S,4S,6S,10R,14S)-4-methyl-9-methylidene-14-penta-3,4-dienyl-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one
SMILESC=C=CCC[C@@H]1C(=O)OC[C@H]2C(=C)CC[C@@H]3O[C@@]3(C)CC[C@H]12
InChIInChI=1S/C19H26O3/c1-4-5-6-7-15-14-10-11-19(3)17(22-19)9-8-13(2)16(14)12-21-18(15)20/h5,14-17H,1-2,6-12H2,3H3/t14-,15+,16+,17+,19+/m1/s1
InChIKeyDQTYNKVIRJYJRR-QSUVVDIXSA-N
XLogP3.80
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,4S,6S,10R,14S)-4-methyl-9-methylidene-14-penta-3,4-dienyl-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,4S,6S,10R,14S)-4-methyl-9-methylidene-14-penta-3,4-dienyl-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one?
The IUPAC name of (1S,4S,6S,10R,14S)-4-methyl-9-methylidene-14-penta-3,4-dienyl-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one (CID 10518481) is (1S,4S,6S,10R,14S)-4-methyl-9-methylidene-14-penta-3,4-dienyl-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one.
What is the SMILES notation for (1S,4S,6S,10R,14S)-4-methyl-9-methylidene-14-penta-3,4-dienyl-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one?
The canonical SMILES for (1S,4S,6S,10R,14S)-4-methyl-9-methylidene-14-penta-3,4-dienyl-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one is C=C=CCC[C@@H]1C(=O)OC[C@H]2C(=C)CC[C@@H]3O[C@@]3(C)CC[C@H]12.
What is the InChIKey of (1S,4S,6S,10R,14S)-4-methyl-9-methylidene-14-penta-3,4-dienyl-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one?
The InChIKey is DQTYNKVIRJYJRR-QSUVVDIXSA-N. The full InChI is InChI=1S/C19H26O3/c1-4-5-6-7-15-14-10-11-19(3)17(22-19)9-8-13(2)16(14)12-21-18(15)20/h5,14-17H,1-2,6-12H2,3H3/t14-,15+,16+,17+,19+/m1/s1.
What are the key properties of (1S,4S,6S,10R,14S)-4-methyl-9-methylidene-14-penta-3,4-dienyl-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one?
(1S,4S,6S,10R,14S)-4-methyl-9-methylidene-14-penta-3,4-dienyl-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one has a molecular weight of 302.41 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,6S,10R,14S)-4-methyl-9-methylidene-14-penta-3,4-dienyl-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one is sourced from PubChem (CID 10518481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).