3-[(5aR,9aS)-3-hex-5-enyl-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[d]azepin-5a-yl]phenol

C22H33NO — CID 70606212

IUPAC3-[(5aR,9aS)-3-hex-5-enyl-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[d]azepin-5a-yl]phenol
SMILESC=CCCCCN1CC[C@@H]2CCCC[C@@]2(c2cccc(O)c2)CC1
InChIInChI=1S/C22H33NO/c1-2-3-4-7-15-23-16-12-19-9-5-6-13-22(19,14-17-23)20-10-8-11-21(24)18-20/h2,8,10-11,18-19,24H,1,3-7,9,12-17H2/t19-,22+/m0/s1
InChIKeyHLQGDZPVNLDLAW-SIKLNZKXSA-N
MW327.51 g/mol
LogP5.27
Rot. Bonds6

About 3-[(5aR,9aS)-3-hex-5-enyl-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[d]azepin-5a-yl]phenol

3-[(5aR,9aS)-3-hex-5-enyl-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[d]azepin-5a-yl]phenol (PubChem CID 70606212) has the molecular formula C22H33NO and a molecular weight of 327.51 g/mol. Its IUPAC name is 3-[(5aR,9aS)-3-hex-5-enyl-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[d]azepin-5a-yl]phenol.

Molecular Properties

Compound Name3-[(5aR,9aS)-3-hex-5-enyl-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[d]azepin-5a-yl]phenol
PubChem CID70606212
Molecular FormulaC22H33NO
Molecular Weight327.51 g/mol
Exact Mass327.26
IUPAC Name3-[(5aR,9aS)-3-hex-5-enyl-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[d]azepin-5a-yl]phenol
SMILESC=CCCCCN1CC[C@@H]2CCCC[C@@]2(c2cccc(O)c2)CC1
InChIInChI=1S/C22H33NO/c1-2-3-4-7-15-23-16-12-19-9-5-6-13-22(19,14-17-23)20-10-8-11-21(24)18-20/h2,8,10-11,18-19,24H,1,3-7,9,12-17H2/t19-,22+/m0/s1
InChIKeyHLQGDZPVNLDLAW-SIKLNZKXSA-N
XLogP5.27
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.51
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(5aR,9aS)-3-hex-5-enyl-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[d]azepin-5a-yl]phenol?
The IUPAC name of 3-[(5aR,9aS)-3-hex-5-enyl-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[d]azepin-5a-yl]phenol (CID 70606212) is 3-[(5aR,9aS)-3-hex-5-enyl-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[d]azepin-5a-yl]phenol.
What is the SMILES notation for 3-[(5aR,9aS)-3-hex-5-enyl-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[d]azepin-5a-yl]phenol?
The canonical SMILES for 3-[(5aR,9aS)-3-hex-5-enyl-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[d]azepin-5a-yl]phenol is C=CCCCCN1CC[C@@H]2CCCC[C@@]2(c2cccc(O)c2)CC1.
What is the InChIKey of 3-[(5aR,9aS)-3-hex-5-enyl-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[d]azepin-5a-yl]phenol?
The InChIKey is HLQGDZPVNLDLAW-SIKLNZKXSA-N. The full InChI is InChI=1S/C22H33NO/c1-2-3-4-7-15-23-16-12-19-9-5-6-13-22(19,14-17-23)20-10-8-11-21(24)18-20/h2,8,10-11,18-19,24H,1,3-7,9,12-17H2/t19-,22+/m0/s1.
What are the key properties of 3-[(5aR,9aS)-3-hex-5-enyl-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[d]azepin-5a-yl]phenol?
3-[(5aR,9aS)-3-hex-5-enyl-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[d]azepin-5a-yl]phenol has a molecular weight of 327.51 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5aR,9aS)-3-hex-5-enyl-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[d]azepin-5a-yl]phenol is sourced from PubChem (CID 70606212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).