(1R,4S,7R)-7-methyl-4-propan-2-yl-10-oxabicyclo[6.3.2]trideca-2,12-dien-9-one

C16H24O2 — CID 54140339

IUPAC(1R,4S,7R)-7-methyl-4-propan-2-yl-10-oxabicyclo[6.3.2]trideca-2,12-dien-9-one
SMILESCC(C)[C@H]1C=C[C@@H]2C=CC(C(=O)OC2)[C@H](C)CC1
InChIInChI=1S/C16H24O2/c1-11(2)14-7-4-12(3)15-9-6-13(5-8-14)10-18-16(15)17/h5-6,8-9,11-15H,4,7,10H2,1-3H3/t12-,13-,14-,15?/m1/s1
InChIKeyOAQNZYFPXAXNLC-CBNXCZCTSA-N
MW248.37 g/mol
LogP3.59
Rot. Bonds1

About (1R,4S,7R)-7-methyl-4-propan-2-yl-10-oxabicyclo[6.3.2]trideca-2,12-dien-9-one

(1R,4S,7R)-7-methyl-4-propan-2-yl-10-oxabicyclo[6.3.2]trideca-2,12-dien-9-one (PubChem CID 54140339) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is (1R,4S,7R)-7-methyl-4-propan-2-yl-10-oxabicyclo[6.3.2]trideca-2,12-dien-9-one.

Molecular Properties

Compound Name(1R,4S,7R)-7-methyl-4-propan-2-yl-10-oxabicyclo[6.3.2]trideca-2,12-dien-9-one
PubChem CID54140339
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name(1R,4S,7R)-7-methyl-4-propan-2-yl-10-oxabicyclo[6.3.2]trideca-2,12-dien-9-one
SMILESCC(C)[C@H]1C=C[C@@H]2C=CC(C(=O)OC2)[C@H](C)CC1
InChIInChI=1S/C16H24O2/c1-11(2)14-7-4-12(3)15-9-6-13(5-8-14)10-18-16(15)17/h5-6,8-9,11-15H,4,7,10H2,1-3H3/t12-,13-,14-,15?/m1/s1
InChIKeyOAQNZYFPXAXNLC-CBNXCZCTSA-N
XLogP3.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Citronellyl dodecanoate
CID 21263168
Citronellyl decanoate
CID 57353225
Chaulmoogric acid ethyl ester
CID 23615635
9-Octadecenoic acid (9Z)-, 2-methylpropyl ester
CID 6436361
Cnidilide
CID 160710
Hexyldecyl Oleate
CID 6433037
Octyldodecyl Oleate
CID 6436561
Isodecyl Oleate
CID 6436737
Ethylhexyl Oleate
CID 6438028
Diisostearyl Dimer Dilinoleate
CID 71587394
Butyloctyl Oleate
CID 71587487
Isostearyl Erucate
CID 91668147

Frequently Asked Questions

What is the IUPAC name of (1R,4S,7R)-7-methyl-4-propan-2-yl-10-oxabicyclo[6.3.2]trideca-2,12-dien-9-one?
The IUPAC name of (1R,4S,7R)-7-methyl-4-propan-2-yl-10-oxabicyclo[6.3.2]trideca-2,12-dien-9-one (CID 54140339) is (1R,4S,7R)-7-methyl-4-propan-2-yl-10-oxabicyclo[6.3.2]trideca-2,12-dien-9-one.
What is the SMILES notation for (1R,4S,7R)-7-methyl-4-propan-2-yl-10-oxabicyclo[6.3.2]trideca-2,12-dien-9-one?
The canonical SMILES for (1R,4S,7R)-7-methyl-4-propan-2-yl-10-oxabicyclo[6.3.2]trideca-2,12-dien-9-one is CC(C)[C@H]1C=C[C@@H]2C=CC(C(=O)OC2)[C@H](C)CC1.
What is the InChIKey of (1R,4S,7R)-7-methyl-4-propan-2-yl-10-oxabicyclo[6.3.2]trideca-2,12-dien-9-one?
The InChIKey is OAQNZYFPXAXNLC-CBNXCZCTSA-N. The full InChI is InChI=1S/C16H24O2/c1-11(2)14-7-4-12(3)15-9-6-13(5-8-14)10-18-16(15)17/h5-6,8-9,11-15H,4,7,10H2,1-3H3/t12-,13-,14-,15?/m1/s1.
What are the key properties of (1R,4S,7R)-7-methyl-4-propan-2-yl-10-oxabicyclo[6.3.2]trideca-2,12-dien-9-one?
(1R,4S,7R)-7-methyl-4-propan-2-yl-10-oxabicyclo[6.3.2]trideca-2,12-dien-9-one has a molecular weight of 248.37 g/mol, XLogP of 3.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,7R)-7-methyl-4-propan-2-yl-10-oxabicyclo[6.3.2]trideca-2,12-dien-9-one is sourced from PubChem (CID 54140339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).