(1S,2R,3R,3aS,4aR,5aS,6aS)-1-benzyl-3,5,5,6a-tetramethyl-1-oxo-2-phenyl-2,3a,4,4a,5a,6-hexahydrocyclopropa[f]phosphindol-3-ol

C26H33O2P — CID 26737073

IUPAC(1S,2R,3R,3aS,4aR,5aS,6aS)-1-benzyl-3,5,5,6a-tetramethyl-1-oxo-2-phenyl-2,3a,4,4a,5a,6-hexahydrocyclopropa[f]phosphindol-3-ol
SMILESCC1(C)[C@@H]2C[C@H]3[C@@](C)(O)[C@@H](c4ccccc4)[P@@](=O)(Cc4ccccc4)[C@@]3(C)C[C@@H]21
InChIInChI=1S/C26H33O2P/c1-24(2)20-15-22-25(3,16-21(20)24)29(28,17-18-11-7-5-8-12-18)23(26(22,4)27)19-13-9-6-10-14-19/h5-14,20-23,27H,15-17H2,1-4H3/t20-,21+,22-,23-,25+,26-,29+/m1/s1
InChIKeySLLAFQQDLZLOSI-KLEZJCORSA-N
MW408.52 g/mol
LogP6.50
Rot. Bonds3

About (1S,2R,3R,3aS,4aR,5aS,6aS)-1-benzyl-3,5,5,6a-tetramethyl-1-oxo-2-phenyl-2,3a,4,4a,5a,6-hexahydrocyclopropa[f]phosphindol-3-ol

(1S,2R,3R,3aS,4aR,5aS,6aS)-1-benzyl-3,5,5,6a-tetramethyl-1-oxo-2-phenyl-2,3a,4,4a,5a,6-hexahydrocyclopropa[f]phosphindol-3-ol (PubChem CID 26737073) has the molecular formula C26H33O2P and a molecular weight of 408.52 g/mol. Its IUPAC name is (1S,2R,3R,3aS,4aR,5aS,6aS)-1-benzyl-3,5,5,6a-tetramethyl-1-oxo-2-phenyl-2,3a,4,4a,5a,6-hexahydrocyclopropa[f]phosphindol-3-ol.

Molecular Properties

Compound Name(1S,2R,3R,3aS,4aR,5aS,6aS)-1-benzyl-3,5,5,6a-tetramethyl-1-oxo-2-phenyl-2,3a,4,4a,5a,6-hexahydrocyclopropa[f]phosphindol-3-ol
PubChem CID26737073
Molecular FormulaC26H33O2P
Molecular Weight408.52 g/mol
Exact Mass408.22
IUPAC Name(1S,2R,3R,3aS,4aR,5aS,6aS)-1-benzyl-3,5,5,6a-tetramethyl-1-oxo-2-phenyl-2,3a,4,4a,5a,6-hexahydrocyclopropa[f]phosphindol-3-ol
SMILESCC1(C)[C@@H]2C[C@H]3[C@@](C)(O)[C@@H](c4ccccc4)[P@@](=O)(Cc4ccccc4)[C@@]3(C)C[C@@H]21
InChIInChI=1S/C26H33O2P/c1-24(2)20-15-22-25(3,16-21(20)24)29(28,17-18-11-7-5-8-12-18)23(26(22,4)27)19-13-9-6-10-14-19/h5-14,20-23,27H,15-17H2,1-4H3/t20-,21+,22-,23-,25+,26-,29+/m1/s1
InChIKeySLLAFQQDLZLOSI-KLEZJCORSA-N
XLogP6.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.52
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2R,3R,3aS,4aR,5aS,6aS)-1-benzyl-3,5,5,6a-tetramethyl-1-oxo-2-phenyl-2,3a,4,4a,5a,6-hexahydrocyclopropa[f]phosphindol-3-ol with MolForge

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Related Compounds

(1R,2R,3S,3aS,4aR,5aS,6aS)-1-benzyl-3,5,5,6a-tetramethyl-1-oxo-2-phenyl-2,3a,4,4a,5a,6-hexahydrocyclopropa[f]phosphindol-3-ol
CID 11861495
(1S,5R)-3,6,6-trimethyl-3-(3-phenylpropyl)bicyclo[3.1.0]hexane
CID 160840078
[(1R,2R,5S,6R,8S)-5-benzyl-9,9-dimethyl-5-oxo-4-phenyl-5λ5-phosphatricyclo[6.1.1.02,6]dec-3-en-3-yl]azanium
CID 11862873
[(1S,2R)-2-bromo-1-methylcyclopropyl]methylbenzene
CID 125475475
[(1S,2S)-2-bromo-1-methylcyclopropyl]methylbenzene
CID 125475476
1-benzyl-4,4-dimethylazetidine-2-carboxylic acid
CID 155126918
(1S,2S,3R,5S)-2-(benzylamino)-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylic acid
CID 67232275
(1R,2R,3R,5R)-2-(benzylamino)-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylic acid
CID 68529482
(1S,2S,4R,5S)-2,5-diphenylbicyclo[2.2.1]heptane-2,5-diol
CID 124803011
(1R,3S,6R,7S,8R,10R,12S)-7-benzyl-1,11,11-trimethyl-5-phenyl-2-oxa-5-azatetracyclo[6.5.0.03,6.010,12]tridecan-4-one
CID 101164788
(NZ)-N-[(1S,2R,5S)-2-(benzylamino)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]hydroxylamine
CID 11899018
N-benzyl-2,2-dimethyladamantan-1-amine
CID 71452180

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,3aS,4aR,5aS,6aS)-1-benzyl-3,5,5,6a-tetramethyl-1-oxo-2-phenyl-2,3a,4,4a,5a,6-hexahydrocyclopropa[f]phosphindol-3-ol?
The IUPAC name of (1S,2R,3R,3aS,4aR,5aS,6aS)-1-benzyl-3,5,5,6a-tetramethyl-1-oxo-2-phenyl-2,3a,4,4a,5a,6-hexahydrocyclopropa[f]phosphindol-3-ol (CID 26737073) is (1S,2R,3R,3aS,4aR,5aS,6aS)-1-benzyl-3,5,5,6a-tetramethyl-1-oxo-2-phenyl-2,3a,4,4a,5a,6-hexahydrocyclopropa[f]phosphindol-3-ol.
What is the SMILES notation for (1S,2R,3R,3aS,4aR,5aS,6aS)-1-benzyl-3,5,5,6a-tetramethyl-1-oxo-2-phenyl-2,3a,4,4a,5a,6-hexahydrocyclopropa[f]phosphindol-3-ol?
The canonical SMILES for (1S,2R,3R,3aS,4aR,5aS,6aS)-1-benzyl-3,5,5,6a-tetramethyl-1-oxo-2-phenyl-2,3a,4,4a,5a,6-hexahydrocyclopropa[f]phosphindol-3-ol is CC1(C)[C@@H]2C[C@H]3[C@@](C)(O)[C@@H](c4ccccc4)[P@@](=O)(Cc4ccccc4)[C@@]3(C)C[C@@H]21.
What is the InChIKey of (1S,2R,3R,3aS,4aR,5aS,6aS)-1-benzyl-3,5,5,6a-tetramethyl-1-oxo-2-phenyl-2,3a,4,4a,5a,6-hexahydrocyclopropa[f]phosphindol-3-ol?
The InChIKey is SLLAFQQDLZLOSI-KLEZJCORSA-N. The full InChI is InChI=1S/C26H33O2P/c1-24(2)20-15-22-25(3,16-21(20)24)29(28,17-18-11-7-5-8-12-18)23(26(22,4)27)19-13-9-6-10-14-19/h5-14,20-23,27H,15-17H2,1-4H3/t20-,21+,22-,23-,25+,26-,29+/m1/s1.
What are the key properties of (1S,2R,3R,3aS,4aR,5aS,6aS)-1-benzyl-3,5,5,6a-tetramethyl-1-oxo-2-phenyl-2,3a,4,4a,5a,6-hexahydrocyclopropa[f]phosphindol-3-ol?
(1S,2R,3R,3aS,4aR,5aS,6aS)-1-benzyl-3,5,5,6a-tetramethyl-1-oxo-2-phenyl-2,3a,4,4a,5a,6-hexahydrocyclopropa[f]phosphindol-3-ol has a molecular weight of 408.52 g/mol, XLogP of 6.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,3aS,4aR,5aS,6aS)-1-benzyl-3,5,5,6a-tetramethyl-1-oxo-2-phenyl-2,3a,4,4a,5a,6-hexahydrocyclopropa[f]phosphindol-3-ol is sourced from PubChem (CID 26737073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).