2-[(5R)-5,8-dimethyl-2,3,4,5,5a,6,9,9a-octahydro-1-benzoxepin-2-yl]propanal

C15H24O2 — CID 91747466

IUPAC2-[(5R)-5,8-dimethyl-2,3,4,5,5a,6,9,9a-octahydro-1-benzoxepin-2-yl]propanal
SMILESCC1=CCC2C(C1)OC(C(C)C=O)CC[C@H]2C
InChIInChI=1S/C15H24O2/c1-10-4-6-13-11(2)5-7-14(12(3)9-16)17-15(13)8-10/h4,9,11-15H,5-8H2,1-3H3/t11-,12?,13?,14?,15?/m1/s1
InChIKeyNPSHXIOPYGVQEX-SHIHICALSA-N
MW236.35 g/mol
LogP3.36
Rot. Bonds2

About 2-[(5R)-5,8-dimethyl-2,3,4,5,5a,6,9,9a-octahydro-1-benzoxepin-2-yl]propanal

2-[(5R)-5,8-dimethyl-2,3,4,5,5a,6,9,9a-octahydro-1-benzoxepin-2-yl]propanal (PubChem CID 91747466) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is 2-[(5R)-5,8-dimethyl-2,3,4,5,5a,6,9,9a-octahydro-1-benzoxepin-2-yl]propanal.

Molecular Properties

Compound Name2-[(5R)-5,8-dimethyl-2,3,4,5,5a,6,9,9a-octahydro-1-benzoxepin-2-yl]propanal
PubChem CID91747466
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name2-[(5R)-5,8-dimethyl-2,3,4,5,5a,6,9,9a-octahydro-1-benzoxepin-2-yl]propanal
SMILESCC1=CCC2C(C1)OC(C(C)C=O)CC[C@H]2C
InChIInChI=1S/C15H24O2/c1-10-4-6-13-11(2)5-7-14(12(3)9-16)17-15(13)8-10/h4,9,11-15H,5-8H2,1-3H3/t11-,12?,13?,14?,15?/m1/s1
InChIKeyNPSHXIOPYGVQEX-SHIHICALSA-N
XLogP3.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(5R)-5,8-dimethyl-2,3,4,5,5a,6,9,9a-octahydro-1-benzoxepin-2-yl]propanal with MolForge

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Related Compounds

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7-Epi-6,10-epoxybisabol-2-en-12-al
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11-Epi-6,10-epoxybisabol-2-en-12-al
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11-Epi-6,10-epoxybisabol-3-en-12-al
CID 91747473
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CID 71439483
7-[2-(4-Methylcyclohex-3-en-1-yl)propyl]oxepan-2-one
CID 67414695
2-(5-Methylcyclohepten-1-yl)-1-(oxan-3-yl)ethanone
CID 123675926
2,6-Dimethyl-9-(oxepan-2-yl)non-2-en-5-one
CID 154202637
4,4a,6,6a,7,8,9,10,10a,11a-decahydro-3H-benzo[c][1]benzoxepin-11-one
CID 163532269
1,2,2,3,3,4,4,4a,5,5,6,7-dodecadeuterio-6-methoxy-7H-naphthalene-1-carbaldehyde
CID 175793271
2-[(2R,5S)-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxan-2-yl]acetaldehyde
CID 11325456

Frequently Asked Questions

What is the IUPAC name of 2-[(5R)-5,8-dimethyl-2,3,4,5,5a,6,9,9a-octahydro-1-benzoxepin-2-yl]propanal?
The IUPAC name of 2-[(5R)-5,8-dimethyl-2,3,4,5,5a,6,9,9a-octahydro-1-benzoxepin-2-yl]propanal (CID 91747466) is 2-[(5R)-5,8-dimethyl-2,3,4,5,5a,6,9,9a-octahydro-1-benzoxepin-2-yl]propanal.
What is the SMILES notation for 2-[(5R)-5,8-dimethyl-2,3,4,5,5a,6,9,9a-octahydro-1-benzoxepin-2-yl]propanal?
The canonical SMILES for 2-[(5R)-5,8-dimethyl-2,3,4,5,5a,6,9,9a-octahydro-1-benzoxepin-2-yl]propanal is CC1=CCC2C(C1)OC(C(C)C=O)CC[C@H]2C.
What is the InChIKey of 2-[(5R)-5,8-dimethyl-2,3,4,5,5a,6,9,9a-octahydro-1-benzoxepin-2-yl]propanal?
The InChIKey is NPSHXIOPYGVQEX-SHIHICALSA-N. The full InChI is InChI=1S/C15H24O2/c1-10-4-6-13-11(2)5-7-14(12(3)9-16)17-15(13)8-10/h4,9,11-15H,5-8H2,1-3H3/t11-,12?,13?,14?,15?/m1/s1.
What are the key properties of 2-[(5R)-5,8-dimethyl-2,3,4,5,5a,6,9,9a-octahydro-1-benzoxepin-2-yl]propanal?
2-[(5R)-5,8-dimethyl-2,3,4,5,5a,6,9,9a-octahydro-1-benzoxepin-2-yl]propanal has a molecular weight of 236.35 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R)-5,8-dimethyl-2,3,4,5,5a,6,9,9a-octahydro-1-benzoxepin-2-yl]propanal is sourced from PubChem (CID 91747466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).