(9S)-9-methyl-2-methylidene-3-prop-1-en-2-yl-6,7,8,9-tetrahydro-1-benzoxepin-5-one

C15H18O2 — CID 101324804

IUPAC(9S)-9-methyl-2-methylidene-3-prop-1-en-2-yl-6,7,8,9-tetrahydro-1-benzoxepin-5-one
SMILESC=C(C)C1=CC(=O)C2=C(OC1=C)[C@@H](C)CCC2
InChIInChI=1S/C15H18O2/c1-9(2)13-8-14(16)12-7-5-6-10(3)15(12)17-11(13)4/h8,10H,1,4-7H2,2-3H3/t10-/m0/s1
InChIKeyLIKVZNBOYGRKRL-JTQLQIEISA-N
MW230.31 g/mol
LogP3.68
Rot. Bonds1

About (9S)-9-methyl-2-methylidene-3-prop-1-en-2-yl-6,7,8,9-tetrahydro-1-benzoxepin-5-one

(9S)-9-methyl-2-methylidene-3-prop-1-en-2-yl-6,7,8,9-tetrahydro-1-benzoxepin-5-one (PubChem CID 101324804) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is (9S)-9-methyl-2-methylidene-3-prop-1-en-2-yl-6,7,8,9-tetrahydro-1-benzoxepin-5-one.

Molecular Properties

Compound Name(9S)-9-methyl-2-methylidene-3-prop-1-en-2-yl-6,7,8,9-tetrahydro-1-benzoxepin-5-one
PubChem CID101324804
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name(9S)-9-methyl-2-methylidene-3-prop-1-en-2-yl-6,7,8,9-tetrahydro-1-benzoxepin-5-one
SMILESC=C(C)C1=CC(=O)C2=C(OC1=C)[C@@H](C)CCC2
InChIInChI=1S/C15H18O2/c1-9(2)13-8-14(16)12-7-5-6-10(3)15(12)17-11(13)4/h8,10H,1,4-7H2,2-3H3/t10-/m0/s1
InChIKeyLIKVZNBOYGRKRL-JTQLQIEISA-N
XLogP3.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (9S)-9-methyl-2-methylidene-3-prop-1-en-2-yl-6,7,8,9-tetrahydro-1-benzoxepin-5-one with MolForge

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Related Compounds

Violapyrone D
CID 72947853
(9S)-9-methyl-1-methylidene-3-prop-1-en-2-yl-6,7,8,9-tetrahydro-2-benzoxepin-5-one
CID 90475018
Photopyrone D
CID 71576813
Photopyrone B
CID 71576815
(2S,9S)-9-methyl-3-prop-1-en-2-ylspiro[6,7,8,9-tetrahydro-1-benzoxepine-2,2'-oxirane]-5-one
CID 162849312
(2R)-2,7-dimethyl-8-(3-methylbut-2-enyl)-2-[(1E)-4-methylpenta-1,3-dienyl]-3,4-dihydrochromene-5,6-dione
CID 163004757
(9R)-9-methyl-2-methylidene-3-prop-1-en-2-yl-6,7,8,9-tetrahydro-1-benzoxepin-5-one
CID 163007671
4-Hydroxy-3-methyl-6-(5-methyl-6-oxoheptyl)pyran-2-one
CID 163061654
1-[2-(3-Methoxyprop-1-en-2-yl)cyclopenten-1-yl]-2-methylbut-3-en-1-one
CID 138974955
9-Methyl-2-methylidene-3-prop-1-en-2-yl-6,7,8,9-tetrahydro-1-benzoxepin-5-one
CID 163007670
(5R,8S)-4-methoxy-3,8-dimethyl-5-[(2S)-pent-4-en-2-yl]-5,6,7,8-tetrahydronaphthalene-1,2-dione
CID 11989825
2,2,7,8-Tetramethyl-5-methylidene-3,4-dihydrochromen-6-one
CID 59583916

Frequently Asked Questions

What is the IUPAC name of (9S)-9-methyl-2-methylidene-3-prop-1-en-2-yl-6,7,8,9-tetrahydro-1-benzoxepin-5-one?
The IUPAC name of (9S)-9-methyl-2-methylidene-3-prop-1-en-2-yl-6,7,8,9-tetrahydro-1-benzoxepin-5-one (CID 101324804) is (9S)-9-methyl-2-methylidene-3-prop-1-en-2-yl-6,7,8,9-tetrahydro-1-benzoxepin-5-one.
What is the SMILES notation for (9S)-9-methyl-2-methylidene-3-prop-1-en-2-yl-6,7,8,9-tetrahydro-1-benzoxepin-5-one?
The canonical SMILES for (9S)-9-methyl-2-methylidene-3-prop-1-en-2-yl-6,7,8,9-tetrahydro-1-benzoxepin-5-one is C=C(C)C1=CC(=O)C2=C(OC1=C)[C@@H](C)CCC2.
What is the InChIKey of (9S)-9-methyl-2-methylidene-3-prop-1-en-2-yl-6,7,8,9-tetrahydro-1-benzoxepin-5-one?
The InChIKey is LIKVZNBOYGRKRL-JTQLQIEISA-N. The full InChI is InChI=1S/C15H18O2/c1-9(2)13-8-14(16)12-7-5-6-10(3)15(12)17-11(13)4/h8,10H,1,4-7H2,2-3H3/t10-/m0/s1.
What are the key properties of (9S)-9-methyl-2-methylidene-3-prop-1-en-2-yl-6,7,8,9-tetrahydro-1-benzoxepin-5-one?
(9S)-9-methyl-2-methylidene-3-prop-1-en-2-yl-6,7,8,9-tetrahydro-1-benzoxepin-5-one has a molecular weight of 230.31 g/mol, XLogP of 3.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-methyl-2-methylidene-3-prop-1-en-2-yl-6,7,8,9-tetrahydro-1-benzoxepin-5-one is sourced from PubChem (CID 101324804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).