(2S,9S)-9-methyl-3-prop-1-en-2-ylspiro[6,7,8,9-tetrahydro-1-benzoxepine-2,2'-oxirane]-5-one

C15H18O3 — CID 162849312

IUPAC(2S,9S)-9-methyl-3-prop-1-en-2-ylspiro[6,7,8,9-tetrahydro-1-benzoxepine-2,2'-oxirane]-5-one
SMILESC=C(C)C1=CC(=O)C2=C(O[C@]13CO3)[C@@H](C)CCC2
InChIInChI=1S/C15H18O3/c1-9(2)12-7-13(16)11-6-4-5-10(3)14(11)18-15(12)8-17-15/h7,10H,1,4-6,8H2,2-3H3/t10-,15+/m0/s1
InChIKeyCMSREKPPETUFBI-ZUZCIYMTSA-N
MW246.31 g/mol
LogP2.89
Rot. Bonds1

About (2S,9S)-9-methyl-3-prop-1-en-2-ylspiro[6,7,8,9-tetrahydro-1-benzoxepine-2,2'-oxirane]-5-one

(2S,9S)-9-methyl-3-prop-1-en-2-ylspiro[6,7,8,9-tetrahydro-1-benzoxepine-2,2'-oxirane]-5-one (PubChem CID 162849312) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (2S,9S)-9-methyl-3-prop-1-en-2-ylspiro[6,7,8,9-tetrahydro-1-benzoxepine-2,2'-oxirane]-5-one.

Molecular Properties

Compound Name(2S,9S)-9-methyl-3-prop-1-en-2-ylspiro[6,7,8,9-tetrahydro-1-benzoxepine-2,2'-oxirane]-5-one
PubChem CID162849312
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(2S,9S)-9-methyl-3-prop-1-en-2-ylspiro[6,7,8,9-tetrahydro-1-benzoxepine-2,2'-oxirane]-5-one
SMILESC=C(C)C1=CC(=O)C2=C(O[C@]13CO3)[C@@H](C)CCC2
InChIInChI=1S/C15H18O3/c1-9(2)12-7-13(16)11-6-4-5-10(3)14(11)18-15(12)8-17-15/h7,10H,1,4-6,8H2,2-3H3/t10-,15+/m0/s1
InChIKeyCMSREKPPETUFBI-ZUZCIYMTSA-N
XLogP2.89
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(9S)-9-methyl-2-methylidene-3-prop-1-en-2-yl-6,7,8,9-tetrahydro-1-benzoxepin-5-one
CID 101324804
(9R)-9-methyl-2-methylidene-3-prop-1-en-2-yl-6,7,8,9-tetrahydro-1-benzoxepin-5-one
CID 163007671
9-Methyl-2-methylidene-3-prop-1-en-2-yl-6,7,8,9-tetrahydro-1-benzoxepin-5-one
CID 163007670
9-Methyl-3-prop-1-en-2-ylspiro[6,7,8,9-tetrahydro-1-benzoxepine-2,2'-oxirane]-5-one
CID 162849311

Frequently Asked Questions

What is the IUPAC name of (2S,9S)-9-methyl-3-prop-1-en-2-ylspiro[6,7,8,9-tetrahydro-1-benzoxepine-2,2'-oxirane]-5-one?
The IUPAC name of (2S,9S)-9-methyl-3-prop-1-en-2-ylspiro[6,7,8,9-tetrahydro-1-benzoxepine-2,2'-oxirane]-5-one (CID 162849312) is (2S,9S)-9-methyl-3-prop-1-en-2-ylspiro[6,7,8,9-tetrahydro-1-benzoxepine-2,2'-oxirane]-5-one.
What is the SMILES notation for (2S,9S)-9-methyl-3-prop-1-en-2-ylspiro[6,7,8,9-tetrahydro-1-benzoxepine-2,2'-oxirane]-5-one?
The canonical SMILES for (2S,9S)-9-methyl-3-prop-1-en-2-ylspiro[6,7,8,9-tetrahydro-1-benzoxepine-2,2'-oxirane]-5-one is C=C(C)C1=CC(=O)C2=C(O[C@]13CO3)[C@@H](C)CCC2.
What is the InChIKey of (2S,9S)-9-methyl-3-prop-1-en-2-ylspiro[6,7,8,9-tetrahydro-1-benzoxepine-2,2'-oxirane]-5-one?
The InChIKey is CMSREKPPETUFBI-ZUZCIYMTSA-N. The full InChI is InChI=1S/C15H18O3/c1-9(2)12-7-13(16)11-6-4-5-10(3)14(11)18-15(12)8-17-15/h7,10H,1,4-6,8H2,2-3H3/t10-,15+/m0/s1.
What are the key properties of (2S,9S)-9-methyl-3-prop-1-en-2-ylspiro[6,7,8,9-tetrahydro-1-benzoxepine-2,2'-oxirane]-5-one?
(2S,9S)-9-methyl-3-prop-1-en-2-ylspiro[6,7,8,9-tetrahydro-1-benzoxepine-2,2'-oxirane]-5-one has a molecular weight of 246.31 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,9S)-9-methyl-3-prop-1-en-2-ylspiro[6,7,8,9-tetrahydro-1-benzoxepine-2,2'-oxirane]-5-one is sourced from PubChem (CID 162849312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).