(1S,3aS,6aS)-3-methyl-1,2-diphenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]phosphole 1-oxide

C20H21OP — CID 23419045

IUPAC(1S,3aS,6aS)-3-methyl-1,2-diphenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]phosphole 1-oxide
SMILESCC1=C(c2ccccc2)[P@@](=O)(c2ccccc2)[C@H]2CCC[C@@H]12
InChIInChI=1S/C20H21OP/c1-15-18-13-8-14-19(18)22(21,17-11-6-3-7-12-17)20(15)16-9-4-2-5-10-16/h2-7,9-12,18-19H,8,13-14H2,1H3/t18-,19-,22+/m0/s1
InChIKeyGPZJWWOVVIIMJX-CNNODRBYSA-N
MW308.36 g/mol
LogP5.29
Rot. Bonds2

About (1S,3aS,6aS)-3-methyl-1,2-diphenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]phosphole 1-oxide

(1S,3aS,6aS)-3-methyl-1,2-diphenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]phosphole 1-oxide (PubChem CID 23419045) has the molecular formula C20H21OP and a molecular weight of 308.36 g/mol. Its IUPAC name is (1S,3aS,6aS)-3-methyl-1,2-diphenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]phosphole 1-oxide.

Molecular Properties

Compound Name(1S,3aS,6aS)-3-methyl-1,2-diphenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]phosphole 1-oxide
PubChem CID23419045
Molecular FormulaC20H21OP
Molecular Weight308.36 g/mol
Exact Mass308.13
IUPAC Name(1S,3aS,6aS)-3-methyl-1,2-diphenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]phosphole 1-oxide
SMILESCC1=C(c2ccccc2)[P@@](=O)(c2ccccc2)[C@H]2CCC[C@@H]12
InChIInChI=1S/C20H21OP/c1-15-18-13-8-14-19(18)22(21,17-11-6-3-7-12-17)20(15)16-9-4-2-5-10-16/h2-7,9-12,18-19H,8,13-14H2,1H3/t18-,19-,22+/m0/s1
InChIKeyGPZJWWOVVIIMJX-CNNODRBYSA-N
XLogP5.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.36
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 162268984
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Frequently Asked Questions

What is the IUPAC name of (1S,3aS,6aS)-3-methyl-1,2-diphenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]phosphole 1-oxide?
The IUPAC name of (1S,3aS,6aS)-3-methyl-1,2-diphenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]phosphole 1-oxide (CID 23419045) is (1S,3aS,6aS)-3-methyl-1,2-diphenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]phosphole 1-oxide.
What is the SMILES notation for (1S,3aS,6aS)-3-methyl-1,2-diphenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]phosphole 1-oxide?
The canonical SMILES for (1S,3aS,6aS)-3-methyl-1,2-diphenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]phosphole 1-oxide is CC1=C(c2ccccc2)[P@@](=O)(c2ccccc2)[C@H]2CCC[C@@H]12.
What is the InChIKey of (1S,3aS,6aS)-3-methyl-1,2-diphenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]phosphole 1-oxide?
The InChIKey is GPZJWWOVVIIMJX-CNNODRBYSA-N. The full InChI is InChI=1S/C20H21OP/c1-15-18-13-8-14-19(18)22(21,17-11-6-3-7-12-17)20(15)16-9-4-2-5-10-16/h2-7,9-12,18-19H,8,13-14H2,1H3/t18-,19-,22+/m0/s1.
What are the key properties of (1S,3aS,6aS)-3-methyl-1,2-diphenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]phosphole 1-oxide?
(1S,3aS,6aS)-3-methyl-1,2-diphenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]phosphole 1-oxide has a molecular weight of 308.36 g/mol, XLogP of 5.29, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,6aS)-3-methyl-1,2-diphenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]phosphole 1-oxide is sourced from PubChem (CID 23419045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).