(3S,6S,7Z,11Z)-9-methylidene-6-propan-2-yl-1-oxaspiro[2.9]dodeca-7,11-dien-4-one

C15H20O2 — CID 72941651

IUPAC(3S,6S,7Z,11Z)-9-methylidene-6-propan-2-yl-1-oxaspiro[2.9]dodeca-7,11-dien-4-one
SMILESC=C1/C=C\[C@H](C(C)C)CC(=O)[C@]2(/C=C\C1)CO2
InChIInChI=1S/C15H20O2/c1-11(2)13-7-6-12(3)5-4-8-15(10-17-15)14(16)9-13/h4,6-8,11,13H,3,5,9-10H2,1-2H3/b7-6-,8-4-/t13-,15-/m0/s1
InChIKeySMKHYNZVNGXTPW-UVLLLRQOSA-N
MW232.32 g/mol
LogP3.06
Rot. Bonds1

About (3S,6S,7Z,11Z)-9-methylidene-6-propan-2-yl-1-oxaspiro[2.9]dodeca-7,11-dien-4-one

(3S,6S,7Z,11Z)-9-methylidene-6-propan-2-yl-1-oxaspiro[2.9]dodeca-7,11-dien-4-one (PubChem CID 72941651) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (3S,6S,7Z,11Z)-9-methylidene-6-propan-2-yl-1-oxaspiro[2.9]dodeca-7,11-dien-4-one.

Molecular Properties

Compound Name(3S,6S,7Z,11Z)-9-methylidene-6-propan-2-yl-1-oxaspiro[2.9]dodeca-7,11-dien-4-one
PubChem CID72941651
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(3S,6S,7Z,11Z)-9-methylidene-6-propan-2-yl-1-oxaspiro[2.9]dodeca-7,11-dien-4-one
SMILESC=C1/C=C\[C@H](C(C)C)CC(=O)[C@]2(/C=C\C1)CO2
InChIInChI=1S/C15H20O2/c1-11(2)13-7-6-12(3)5-4-8-15(10-17-15)14(16)9-13/h4,6-8,11,13H,3,5,9-10H2,1-2H3/b7-6-,8-4-/t13-,15-/m0/s1
InChIKeySMKHYNZVNGXTPW-UVLLLRQOSA-N
XLogP3.06
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (3S,6S,7Z,11Z)-9-methylidene-6-propan-2-yl-1-oxaspiro[2.9]dodeca-7,11-dien-4-one?
The IUPAC name of (3S,6S,7Z,11Z)-9-methylidene-6-propan-2-yl-1-oxaspiro[2.9]dodeca-7,11-dien-4-one (CID 72941651) is (3S,6S,7Z,11Z)-9-methylidene-6-propan-2-yl-1-oxaspiro[2.9]dodeca-7,11-dien-4-one.
What is the SMILES notation for (3S,6S,7Z,11Z)-9-methylidene-6-propan-2-yl-1-oxaspiro[2.9]dodeca-7,11-dien-4-one?
The canonical SMILES for (3S,6S,7Z,11Z)-9-methylidene-6-propan-2-yl-1-oxaspiro[2.9]dodeca-7,11-dien-4-one is C=C1/C=C\[C@H](C(C)C)CC(=O)[C@]2(/C=C\C1)CO2.
What is the InChIKey of (3S,6S,7Z,11Z)-9-methylidene-6-propan-2-yl-1-oxaspiro[2.9]dodeca-7,11-dien-4-one?
The InChIKey is SMKHYNZVNGXTPW-UVLLLRQOSA-N. The full InChI is InChI=1S/C15H20O2/c1-11(2)13-7-6-12(3)5-4-8-15(10-17-15)14(16)9-13/h4,6-8,11,13H,3,5,9-10H2,1-2H3/b7-6-,8-4-/t13-,15-/m0/s1.
What are the key properties of (3S,6S,7Z,11Z)-9-methylidene-6-propan-2-yl-1-oxaspiro[2.9]dodeca-7,11-dien-4-one?
(3S,6S,7Z,11Z)-9-methylidene-6-propan-2-yl-1-oxaspiro[2.9]dodeca-7,11-dien-4-one has a molecular weight of 232.32 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,7Z,11Z)-9-methylidene-6-propan-2-yl-1-oxaspiro[2.9]dodeca-7,11-dien-4-one is sourced from PubChem (CID 72941651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).