(3S,6S)-3-diphenylphosphoryl-6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonane

C22H25O2P — CID 23988158

IUPAC(3S,6S)-3-diphenylphosphoryl-6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonane
SMILESCC12CCC3C[C@@]1(P(=O)(c1ccccc1)c1ccccc1)OC[C@@]32C
InChIInChI=1S/C22H25O2P/c1-20-16-24-22(15-17(20)13-14-21(20,22)2)25(23,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,17H,13-16H2,1-2H3/t17?,20-,21?,22-/m0/s1
InChIKeyBIPVMQPOAIAKJV-DZPQHKDMSA-N
MW352.41 g/mol
LogP4.55
Rot. Bonds3

About (3S,6S)-3-diphenylphosphoryl-6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonane

(3S,6S)-3-diphenylphosphoryl-6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonane (PubChem CID 23988158) has the molecular formula C22H25O2P and a molecular weight of 352.41 g/mol. Its IUPAC name is (3S,6S)-3-diphenylphosphoryl-6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonane.

Molecular Properties

Compound Name(3S,6S)-3-diphenylphosphoryl-6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonane
PubChem CID23988158
Molecular FormulaC22H25O2P
Molecular Weight352.41 g/mol
Exact Mass352.16
IUPAC Name(3S,6S)-3-diphenylphosphoryl-6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonane
SMILESCC12CCC3C[C@@]1(P(=O)(c1ccccc1)c1ccccc1)OC[C@@]32C
InChIInChI=1S/C22H25O2P/c1-20-16-24-22(15-17(20)13-14-21(20,22)2)25(23,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,17H,13-16H2,1-2H3/t17?,20-,21?,22-/m0/s1
InChIKeyBIPVMQPOAIAKJV-DZPQHKDMSA-N
XLogP4.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3-diphenylphosphoryl-6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonane?
The IUPAC name of (3S,6S)-3-diphenylphosphoryl-6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonane (CID 23988158) is (3S,6S)-3-diphenylphosphoryl-6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonane.
What is the SMILES notation for (3S,6S)-3-diphenylphosphoryl-6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonane?
The canonical SMILES for (3S,6S)-3-diphenylphosphoryl-6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonane is CC12CCC3C[C@@]1(P(=O)(c1ccccc1)c1ccccc1)OC[C@@]32C.
What is the InChIKey of (3S,6S)-3-diphenylphosphoryl-6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonane?
The InChIKey is BIPVMQPOAIAKJV-DZPQHKDMSA-N. The full InChI is InChI=1S/C22H25O2P/c1-20-16-24-22(15-17(20)13-14-21(20,22)2)25(23,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,17H,13-16H2,1-2H3/t17?,20-,21?,22-/m0/s1.
What are the key properties of (3S,6S)-3-diphenylphosphoryl-6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonane?
(3S,6S)-3-diphenylphosphoryl-6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonane has a molecular weight of 352.41 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3-diphenylphosphoryl-6,7-dimethyl-4-oxatricyclo[4.3.0.03,7]nonane is sourced from PubChem (CID 23988158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).