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

C19H24O3 — CID 10709364

IUPAC(1S,4S,6S,10R,14E)-4-methyl-9-methylidene-14-penta-3,4-dienylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one
SMILESC=C=CC/C=C1/C(=O)OC[C@H]2C(=C)CC[C@@H]3O[C@@]3(C)CC[C@H]12
InChIInChI=1S/C19H24O3/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/h5,7,14,16-17H,1-2,6,8-12H2,3H3/b15-7+/t14-,16+,17+,19+/m1/s1
InChIKeyDNLGLROXRPVTKW-YNRFNGFMSA-N
MW300.40 g/mol
LogP3.72
Rot. Bonds2

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

(1S,4S,6S,10R,14E)-4-methyl-9-methylidene-14-penta-3,4-dienylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one (PubChem CID 10709364) has the molecular formula C19H24O3 and a molecular weight of 300.40 g/mol. Its IUPAC name is (1S,4S,6S,10R,14E)-4-methyl-9-methylidene-14-penta-3,4-dienylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one.

Molecular Properties

Compound Name(1S,4S,6S,10R,14E)-4-methyl-9-methylidene-14-penta-3,4-dienylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one
PubChem CID10709364
Molecular FormulaC19H24O3
Molecular Weight300.40 g/mol
Exact Mass300.17
IUPAC Name(1S,4S,6S,10R,14E)-4-methyl-9-methylidene-14-penta-3,4-dienylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one
SMILESC=C=CC/C=C1/C(=O)OC[C@H]2C(=C)CC[C@@H]3O[C@@]3(C)CC[C@H]12
InChIInChI=1S/C19H24O3/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/h5,7,14,16-17H,1-2,6,8-12H2,3H3/b15-7+/t14-,16+,17+,19+/m1/s1
InChIKeyDNLGLROXRPVTKW-YNRFNGFMSA-N
XLogP3.72
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,6S,10R,14E)-4-methyl-9-methylidene-14-penta-3,4-dienylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one?
The IUPAC name of (1S,4S,6S,10R,14E)-4-methyl-9-methylidene-14-penta-3,4-dienylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one (CID 10709364) is (1S,4S,6S,10R,14E)-4-methyl-9-methylidene-14-penta-3,4-dienylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one.
What is the SMILES notation for (1S,4S,6S,10R,14E)-4-methyl-9-methylidene-14-penta-3,4-dienylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one?
The canonical SMILES for (1S,4S,6S,10R,14E)-4-methyl-9-methylidene-14-penta-3,4-dienylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one is C=C=CC/C=C1/C(=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,14E)-4-methyl-9-methylidene-14-penta-3,4-dienylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one?
The InChIKey is DNLGLROXRPVTKW-YNRFNGFMSA-N. The full InChI is InChI=1S/C19H24O3/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/h5,7,14,16-17H,1-2,6,8-12H2,3H3/b15-7+/t14-,16+,17+,19+/m1/s1.
What are the key properties of (1S,4S,6S,10R,14E)-4-methyl-9-methylidene-14-penta-3,4-dienylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one?
(1S,4S,6S,10R,14E)-4-methyl-9-methylidene-14-penta-3,4-dienylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one has a molecular weight of 300.40 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,6S,10R,14E)-4-methyl-9-methylidene-14-penta-3,4-dienylidene-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one is sourced from PubChem (CID 10709364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).