(1S,4S,9S)-4-[(3Z)-hepta-3,6-dien-3-yl]-1,5-dimethyl-6-methylidene-10-oxabicyclo[7.1.0]decane

C19H30O — CID 90345902

IUPAC(1S,4S,9S)-4-[(3Z)-hepta-3,6-dien-3-yl]-1,5-dimethyl-6-methylidene-10-oxabicyclo[7.1.0]decane
SMILESC=CC/C=C(/CC)[C@H]1CC[C@]2(C)O[C@H]2CCC(=C)C1C
InChIInChI=1S/C19H30O/c1-6-8-9-16(7-2)17-12-13-19(5)18(20-19)11-10-14(3)15(17)4/h6,9,15,17-18H,1,3,7-8,10-13H2,2,4-5H3/b16-9-/t15?,17-,18-,19-/m0/s1
InChIKeySWQFFMKVJQBOGR-JHSPXUSZSA-N
MW274.45 g/mol
LogP5.44
Rot. Bonds4

About (1S,4S,9S)-4-[(3Z)-hepta-3,6-dien-3-yl]-1,5-dimethyl-6-methylidene-10-oxabicyclo[7.1.0]decane

(1S,4S,9S)-4-[(3Z)-hepta-3,6-dien-3-yl]-1,5-dimethyl-6-methylidene-10-oxabicyclo[7.1.0]decane (PubChem CID 90345902) has the molecular formula C19H30O and a molecular weight of 274.45 g/mol. Its IUPAC name is (1S,4S,9S)-4-[(3Z)-hepta-3,6-dien-3-yl]-1,5-dimethyl-6-methylidene-10-oxabicyclo[7.1.0]decane.

Molecular Properties

Compound Name(1S,4S,9S)-4-[(3Z)-hepta-3,6-dien-3-yl]-1,5-dimethyl-6-methylidene-10-oxabicyclo[7.1.0]decane
PubChem CID90345902
Molecular FormulaC19H30O
Molecular Weight274.45 g/mol
Exact Mass274.23
IUPAC Name(1S,4S,9S)-4-[(3Z)-hepta-3,6-dien-3-yl]-1,5-dimethyl-6-methylidene-10-oxabicyclo[7.1.0]decane
SMILESC=CC/C=C(/CC)[C@H]1CC[C@]2(C)O[C@H]2CCC(=C)C1C
InChIInChI=1S/C19H30O/c1-6-8-9-16(7-2)17-12-13-19(5)18(20-19)11-10-14(3)15(17)4/h6,9,15,17-18H,1,3,7-8,10-13H2,2,4-5H3/b16-9-/t15?,17-,18-,19-/m0/s1
InChIKeySWQFFMKVJQBOGR-JHSPXUSZSA-N
XLogP5.44
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.45
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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,9S)-4-[(3Z)-hepta-3,6-dien-3-yl]-1,5-dimethyl-6-methylidene-10-oxabicyclo[7.1.0]decane?
The IUPAC name of (1S,4S,9S)-4-[(3Z)-hepta-3,6-dien-3-yl]-1,5-dimethyl-6-methylidene-10-oxabicyclo[7.1.0]decane (CID 90345902) is (1S,4S,9S)-4-[(3Z)-hepta-3,6-dien-3-yl]-1,5-dimethyl-6-methylidene-10-oxabicyclo[7.1.0]decane.
What is the SMILES notation for (1S,4S,9S)-4-[(3Z)-hepta-3,6-dien-3-yl]-1,5-dimethyl-6-methylidene-10-oxabicyclo[7.1.0]decane?
The canonical SMILES for (1S,4S,9S)-4-[(3Z)-hepta-3,6-dien-3-yl]-1,5-dimethyl-6-methylidene-10-oxabicyclo[7.1.0]decane is C=CC/C=C(/CC)[C@H]1CC[C@]2(C)O[C@H]2CCC(=C)C1C.
What is the InChIKey of (1S,4S,9S)-4-[(3Z)-hepta-3,6-dien-3-yl]-1,5-dimethyl-6-methylidene-10-oxabicyclo[7.1.0]decane?
The InChIKey is SWQFFMKVJQBOGR-JHSPXUSZSA-N. The full InChI is InChI=1S/C19H30O/c1-6-8-9-16(7-2)17-12-13-19(5)18(20-19)11-10-14(3)15(17)4/h6,9,15,17-18H,1,3,7-8,10-13H2,2,4-5H3/b16-9-/t15?,17-,18-,19-/m0/s1.
What are the key properties of (1S,4S,9S)-4-[(3Z)-hepta-3,6-dien-3-yl]-1,5-dimethyl-6-methylidene-10-oxabicyclo[7.1.0]decane?
(1S,4S,9S)-4-[(3Z)-hepta-3,6-dien-3-yl]-1,5-dimethyl-6-methylidene-10-oxabicyclo[7.1.0]decane has a molecular weight of 274.45 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,9S)-4-[(3Z)-hepta-3,6-dien-3-yl]-1,5-dimethyl-6-methylidene-10-oxabicyclo[7.1.0]decane is sourced from PubChem (CID 90345902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).