(3aR,4S,7aS)-7a-[(E)-hydroxyiminomethyl]-1-(5-methylhexyl)-1,2,3,3a,4,5,6,7-octahydroinden-4-ol

C17H31NO2 — CID 11500133

IUPAC(3aR,4S,7aS)-7a-[(E)-hydroxyiminomethyl]-1-(5-methylhexyl)-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
SMILESCC(C)CCCCC1CC[C@H]2[C@@H](O)CCC[C@]12/C=N/O
InChIInChI=1S/C17H31NO2/c1-13(2)6-3-4-7-14-9-10-15-16(19)8-5-11-17(14,15)12-18-20/h12-16,19-20H,3-11H2,1-2H3/b18-12+/t14?,15-,16-,17-/m0/s1
InChIKeyJPIWQQAAQFDPIQ-AXNLDNSJSA-N
MW281.44 g/mol
LogP4.22
Rot. Bonds6

About (3aR,4S,7aS)-7a-[(E)-hydroxyiminomethyl]-1-(5-methylhexyl)-1,2,3,3a,4,5,6,7-octahydroinden-4-ol

(3aR,4S,7aS)-7a-[(E)-hydroxyiminomethyl]-1-(5-methylhexyl)-1,2,3,3a,4,5,6,7-octahydroinden-4-ol (PubChem CID 11500133) has the molecular formula C17H31NO2 and a molecular weight of 281.44 g/mol. Its IUPAC name is (3aR,4S,7aS)-7a-[(E)-hydroxyiminomethyl]-1-(5-methylhexyl)-1,2,3,3a,4,5,6,7-octahydroinden-4-ol.

Molecular Properties

Compound Name(3aR,4S,7aS)-7a-[(E)-hydroxyiminomethyl]-1-(5-methylhexyl)-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
PubChem CID11500133
Molecular FormulaC17H31NO2
Molecular Weight281.44 g/mol
Exact Mass281.24
IUPAC Name(3aR,4S,7aS)-7a-[(E)-hydroxyiminomethyl]-1-(5-methylhexyl)-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
SMILESCC(C)CCCCC1CC[C@H]2[C@@H](O)CCC[C@]12/C=N/O
InChIInChI=1S/C17H31NO2/c1-13(2)6-3-4-7-14-9-10-15-16(19)8-5-11-17(14,15)12-18-20/h12-16,19-20H,3-11H2,1-2H3/b18-12+/t14?,15-,16-,17-/m0/s1
InChIKeyJPIWQQAAQFDPIQ-AXNLDNSJSA-N
XLogP4.22
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1S,3aR,4S,7aS)-1-(5-methylhexyl)-7a-(nitrosomethyl)-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 91532917
(1R,3aR,4S,7aS)-7a-[(E)-hydroxyiminomethyl]-1-propan-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 58904442
(1R,3aR,4S,7aS)-1-[(2S)-6-methylheptan-2-yl]-7a-(nitrosomethyl)-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 91485050
(3S,8R)-13-methyl-17-(5-methylhexyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol
CID 170098560
(10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118984060
(8S,10R,13R,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 144695114
10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane
CID 178166071
3a,6,6,7-tetramethyl-3-(5-methylhexyl)-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene
CID 145350760
(10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 143864860
(1R,4S,7aR)-1-[(E,5R)-5,9-dimethyldec-2-en-5-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 143647439
3-hydroxy-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 134106018
(3S,10R,13R,17S)-3-hydroxy-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 143014798

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7aS)-7a-[(E)-hydroxyiminomethyl]-1-(5-methylhexyl)-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The IUPAC name of (3aR,4S,7aS)-7a-[(E)-hydroxyiminomethyl]-1-(5-methylhexyl)-1,2,3,3a,4,5,6,7-octahydroinden-4-ol (CID 11500133) is (3aR,4S,7aS)-7a-[(E)-hydroxyiminomethyl]-1-(5-methylhexyl)-1,2,3,3a,4,5,6,7-octahydroinden-4-ol.
What is the SMILES notation for (3aR,4S,7aS)-7a-[(E)-hydroxyiminomethyl]-1-(5-methylhexyl)-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The canonical SMILES for (3aR,4S,7aS)-7a-[(E)-hydroxyiminomethyl]-1-(5-methylhexyl)-1,2,3,3a,4,5,6,7-octahydroinden-4-ol is CC(C)CCCCC1CC[C@H]2[C@@H](O)CCC[C@]12/C=N/O.
What is the InChIKey of (3aR,4S,7aS)-7a-[(E)-hydroxyiminomethyl]-1-(5-methylhexyl)-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
The InChIKey is JPIWQQAAQFDPIQ-AXNLDNSJSA-N. The full InChI is InChI=1S/C17H31NO2/c1-13(2)6-3-4-7-14-9-10-15-16(19)8-5-11-17(14,15)12-18-20/h12-16,19-20H,3-11H2,1-2H3/b18-12+/t14?,15-,16-,17-/m0/s1.
What are the key properties of (3aR,4S,7aS)-7a-[(E)-hydroxyiminomethyl]-1-(5-methylhexyl)-1,2,3,3a,4,5,6,7-octahydroinden-4-ol?
(3aR,4S,7aS)-7a-[(E)-hydroxyiminomethyl]-1-(5-methylhexyl)-1,2,3,3a,4,5,6,7-octahydroinden-4-ol has a molecular weight of 281.44 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7aS)-7a-[(E)-hydroxyiminomethyl]-1-(5-methylhexyl)-1,2,3,3a,4,5,6,7-octahydroinden-4-ol is sourced from PubChem (CID 11500133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).