(1S,6S,9R,13R,14E,17S,19S)-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icos-14-en-7-one

C25H42O3 — CID 53328653

IUPAC(1S,6S,9R,13R,14E,17S,19S)-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icos-14-en-7-one
SMILESC=C1C[C@@H](CCC)OC(=O)[C@@H](C)CCCC[C@@H]2O[C@@H](C/C=C/[C@H](C)C1)C[C@@H]2C
InChIInChI=1S/C25H42O3/c1-6-10-22-16-19(3)15-18(2)11-9-13-23-17-21(5)24(27-23)14-8-7-12-20(4)25(26)28-22/h9,11,18,20-24H,3,6-8,10,12-17H2,1-2,4-5H3/b11-9+/t18-,20-,21-,22+,23-,24-/m0/s1
InChIKeyDVYZZUFKZJEAPJ-LIOHVDCRSA-N
MW390.61 g/mol
LogP6.62
Rot. Bonds2

About (1S,6S,9R,13R,14E,17S,19S)-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icos-14-en-7-one

(1S,6S,9R,13R,14E,17S,19S)-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icos-14-en-7-one (PubChem CID 53328653) has the molecular formula C25H42O3 and a molecular weight of 390.61 g/mol. Its IUPAC name is (1S,6S,9R,13R,14E,17S,19S)-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icos-14-en-7-one.

Molecular Properties

Compound Name(1S,6S,9R,13R,14E,17S,19S)-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icos-14-en-7-one
PubChem CID53328653
Molecular FormulaC25H42O3
Molecular Weight390.61 g/mol
Exact Mass390.31
IUPAC Name(1S,6S,9R,13R,14E,17S,19S)-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icos-14-en-7-one
SMILESC=C1C[C@@H](CCC)OC(=O)[C@@H](C)CCCC[C@@H]2O[C@@H](C/C=C/[C@H](C)C1)C[C@@H]2C
InChIInChI=1S/C25H42O3/c1-6-10-22-16-19(3)15-18(2)11-9-13-23-17-21(5)24(27-23)14-8-7-12-20(4)25(26)28-22/h9,11,18,20-24H,3,6-8,10,12-17H2,1-2,4-5H3/b11-9+/t18-,20-,21-,22+,23-,24-/m0/s1
InChIKeyDVYZZUFKZJEAPJ-LIOHVDCRSA-N
XLogP6.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.61
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,6S,9R,13R,14E,17S,19S)-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icos-14-en-7-one with MolForge

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Hexyldecyl Oleate
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Ethyl 11-(cyclopent-2-en-1-yl)undecanoate
CID 19082

Frequently Asked Questions

What is the IUPAC name of (1S,6S,9R,13R,14E,17S,19S)-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icos-14-en-7-one?
The IUPAC name of (1S,6S,9R,13R,14E,17S,19S)-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icos-14-en-7-one (CID 53328653) is (1S,6S,9R,13R,14E,17S,19S)-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icos-14-en-7-one.
What is the SMILES notation for (1S,6S,9R,13R,14E,17S,19S)-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icos-14-en-7-one?
The canonical SMILES for (1S,6S,9R,13R,14E,17S,19S)-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icos-14-en-7-one is C=C1C[C@@H](CCC)OC(=O)[C@@H](C)CCCC[C@@H]2O[C@@H](C/C=C/[C@H](C)C1)C[C@@H]2C.
What is the InChIKey of (1S,6S,9R,13R,14E,17S,19S)-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icos-14-en-7-one?
The InChIKey is DVYZZUFKZJEAPJ-LIOHVDCRSA-N. The full InChI is InChI=1S/C25H42O3/c1-6-10-22-16-19(3)15-18(2)11-9-13-23-17-21(5)24(27-23)14-8-7-12-20(4)25(26)28-22/h9,11,18,20-24H,3,6-8,10,12-17H2,1-2,4-5H3/b11-9+/t18-,20-,21-,22+,23-,24-/m0/s1.
What are the key properties of (1S,6S,9R,13R,14E,17S,19S)-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icos-14-en-7-one?
(1S,6S,9R,13R,14E,17S,19S)-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icos-14-en-7-one has a molecular weight of 390.61 g/mol, XLogP of 6.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,9R,13R,14E,17S,19S)-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icos-14-en-7-one is sourced from PubChem (CID 53328653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).