(1R,3aS,6aS)-3a,4-dimethyl-1-phenyl-4,5,6,6a-tetrahydrocyclopenta[b]phosphole 1-oxide

C15H19OP — CID 23422023

IUPAC(1R,3aS,6aS)-3a,4-dimethyl-1-phenyl-4,5,6,6a-tetrahydrocyclopenta[b]phosphole 1-oxide
SMILESCC1CC[C@H]2[C@]1(C)C=C[P@]2(=O)c1ccccc1
InChIInChI=1S/C15H19OP/c1-12-8-9-14-15(12,2)10-11-17(14,16)13-6-4-3-5-7-13/h3-7,10-12,14H,8-9H2,1-2H3/t12?,14-,15+,17-/m0/s1
InChIKeySKEJKEREFFELFO-WNLZPSQYSA-N
MW246.29 g/mol
LogP4.01
Rot. Bonds1

About (1R,3aS,6aS)-3a,4-dimethyl-1-phenyl-4,5,6,6a-tetrahydrocyclopenta[b]phosphole 1-oxide

(1R,3aS,6aS)-3a,4-dimethyl-1-phenyl-4,5,6,6a-tetrahydrocyclopenta[b]phosphole 1-oxide (PubChem CID 23422023) has the molecular formula C15H19OP and a molecular weight of 246.29 g/mol. Its IUPAC name is (1R,3aS,6aS)-3a,4-dimethyl-1-phenyl-4,5,6,6a-tetrahydrocyclopenta[b]phosphole 1-oxide.

Molecular Properties

Compound Name(1R,3aS,6aS)-3a,4-dimethyl-1-phenyl-4,5,6,6a-tetrahydrocyclopenta[b]phosphole 1-oxide
PubChem CID23422023
Molecular FormulaC15H19OP
Molecular Weight246.29 g/mol
Exact Mass246.12
IUPAC Name(1R,3aS,6aS)-3a,4-dimethyl-1-phenyl-4,5,6,6a-tetrahydrocyclopenta[b]phosphole 1-oxide
SMILESCC1CC[C@H]2[C@]1(C)C=C[P@]2(=O)c1ccccc1
InChIInChI=1S/C15H19OP/c1-12-8-9-14-15(12,2)10-11-17(14,16)13-6-4-3-5-7-13/h3-7,10-12,14H,8-9H2,1-2H3/t12?,14-,15+,17-/m0/s1
InChIKeySKEJKEREFFELFO-WNLZPSQYSA-N
XLogP4.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,3aS,6aS)-3a,4-dimethyl-1-phenyl-4,5,6,6a-tetrahydrocyclopenta[b]phosphole 1-oxide with MolForge

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Related Compounds

2,3-dibromo-3,4-dimethyl-1-phenyl-1λ5-phospholane 1-oxide
CID 102258017
4,4-dimethyl-2,6-diphenyl-1,2λ5,6λ5-oxadiphosphinane 2,6-dioxide
CID 71329899
CID 59360341
CID 59360341
3-bromo-4-methyl-1-phenyl-1λ5-phospholane 1-oxide
CID 102170737
(1R,2R,3R)-2-amino-3-methyl-1-oxo-1-phenyl-1lambda5-phospholan-3-ol
CID 15870159
2-hydroxybenzoic acid;3,3,4-trimethylcyclohexan-1-ol
CID 175178383
(2R,3S,4R)-3,4-dimethyl-3-nitro-2-phenyloxane
CID 11368336
(1R,3S)-3-methyl-1-phenyl-2,3-dihydrophosphindole 1-oxide
CID 23419049
6-benzyl-3,3-dimethylpiperazin-2-one
CID 91187776
5-methyl-2-phenyl-2-sulfanylidene-1,3,2λ5-dioxaphosphinane
CID 10105167
1,2,2,3-tetramethyl-6-phenylpiperidine;hydrate
CID 174976143
2,3-dibromo-5-methyl-1,3-diphenyl-1λ5-phospholane 1-oxide
CID 25014281

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,6aS)-3a,4-dimethyl-1-phenyl-4,5,6,6a-tetrahydrocyclopenta[b]phosphole 1-oxide?
The IUPAC name of (1R,3aS,6aS)-3a,4-dimethyl-1-phenyl-4,5,6,6a-tetrahydrocyclopenta[b]phosphole 1-oxide (CID 23422023) is (1R,3aS,6aS)-3a,4-dimethyl-1-phenyl-4,5,6,6a-tetrahydrocyclopenta[b]phosphole 1-oxide.
What is the SMILES notation for (1R,3aS,6aS)-3a,4-dimethyl-1-phenyl-4,5,6,6a-tetrahydrocyclopenta[b]phosphole 1-oxide?
The canonical SMILES for (1R,3aS,6aS)-3a,4-dimethyl-1-phenyl-4,5,6,6a-tetrahydrocyclopenta[b]phosphole 1-oxide is CC1CC[C@H]2[C@]1(C)C=C[P@]2(=O)c1ccccc1.
What is the InChIKey of (1R,3aS,6aS)-3a,4-dimethyl-1-phenyl-4,5,6,6a-tetrahydrocyclopenta[b]phosphole 1-oxide?
The InChIKey is SKEJKEREFFELFO-WNLZPSQYSA-N. The full InChI is InChI=1S/C15H19OP/c1-12-8-9-14-15(12,2)10-11-17(14,16)13-6-4-3-5-7-13/h3-7,10-12,14H,8-9H2,1-2H3/t12?,14-,15+,17-/m0/s1.
What are the key properties of (1R,3aS,6aS)-3a,4-dimethyl-1-phenyl-4,5,6,6a-tetrahydrocyclopenta[b]phosphole 1-oxide?
(1R,3aS,6aS)-3a,4-dimethyl-1-phenyl-4,5,6,6a-tetrahydrocyclopenta[b]phosphole 1-oxide has a molecular weight of 246.29 g/mol, XLogP of 4.01, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,6aS)-3a,4-dimethyl-1-phenyl-4,5,6,6a-tetrahydrocyclopenta[b]phosphole 1-oxide is sourced from PubChem (CID 23422023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).