(1S,2S,3S,4S)-2,3-bis(diphenylphosphoryl)bicyclo[2.2.1]heptane

C31H30O2P2 — CID 6595843

IUPAC(1S,2S,3S,4S)-2,3-bis(diphenylphosphoryl)bicyclo[2.2.1]heptane
SMILESO=P(c1ccccc1)(c1ccccc1)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H30O2P2/c32-34(26-13-5-1-6-14-26,27-15-7-2-8-16-27)30-24-21-22-25(23-24)31(30)35(33,28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-20,24-25,30-31H,21-23H2/t24-,25-,30-,31-/m0/s1
InChIKeyQFKSDBYGNQVKML-FRGOEROOSA-N
MW496.53 g/mol
LogP6.18
Rot. Bonds6

About (1S,2S,3S,4S)-2,3-bis(diphenylphosphoryl)bicyclo[2.2.1]heptane

(1S,2S,3S,4S)-2,3-bis(diphenylphosphoryl)bicyclo[2.2.1]heptane (PubChem CID 6595843) has the molecular formula C31H30O2P2 and a molecular weight of 496.53 g/mol. Its IUPAC name is (1S,2S,3S,4S)-2,3-bis(diphenylphosphoryl)bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,2S,3S,4S)-2,3-bis(diphenylphosphoryl)bicyclo[2.2.1]heptane
PubChem CID6595843
Molecular FormulaC31H30O2P2
Molecular Weight496.53 g/mol
Exact Mass496.17
IUPAC Name(1S,2S,3S,4S)-2,3-bis(diphenylphosphoryl)bicyclo[2.2.1]heptane
SMILESO=P(c1ccccc1)(c1ccccc1)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H30O2P2/c32-34(26-13-5-1-6-14-26,27-15-7-2-8-16-27)30-24-21-22-25(23-24)31(30)35(33,28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-20,24-25,30-31H,21-23H2/t24-,25-,30-,31-/m0/s1
InChIKeyQFKSDBYGNQVKML-FRGOEROOSA-N
XLogP6.18
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.53
LogP ≤ 56.18
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 (1S,2S,3S,4S)-2,3-bis(diphenylphosphoryl)bicyclo[2.2.1]heptane?
The IUPAC name of (1S,2S,3S,4S)-2,3-bis(diphenylphosphoryl)bicyclo[2.2.1]heptane (CID 6595843) is (1S,2S,3S,4S)-2,3-bis(diphenylphosphoryl)bicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,2S,3S,4S)-2,3-bis(diphenylphosphoryl)bicyclo[2.2.1]heptane?
The canonical SMILES for (1S,2S,3S,4S)-2,3-bis(diphenylphosphoryl)bicyclo[2.2.1]heptane is O=P(c1ccccc1)(c1ccccc1)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (1S,2S,3S,4S)-2,3-bis(diphenylphosphoryl)bicyclo[2.2.1]heptane?
The InChIKey is QFKSDBYGNQVKML-FRGOEROOSA-N. The full InChI is InChI=1S/C31H30O2P2/c32-34(26-13-5-1-6-14-26,27-15-7-2-8-16-27)30-24-21-22-25(23-24)31(30)35(33,28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-20,24-25,30-31H,21-23H2/t24-,25-,30-,31-/m0/s1.
What are the key properties of (1S,2S,3S,4S)-2,3-bis(diphenylphosphoryl)bicyclo[2.2.1]heptane?
(1S,2S,3S,4S)-2,3-bis(diphenylphosphoryl)bicyclo[2.2.1]heptane has a molecular weight of 496.53 g/mol, XLogP of 6.18, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4S)-2,3-bis(diphenylphosphoryl)bicyclo[2.2.1]heptane is sourced from PubChem (CID 6595843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).