(1R,5S,6R,8S)-6,8-bis(diphenylphosphanyl)-3,9-dioxabicyclo[3.3.1]nonan-7-ol

C31H30O3P2 — CID 11375690

IUPAC(1R,5S,6R,8S)-6,8-bis(diphenylphosphanyl)-3,9-dioxabicyclo[3.3.1]nonan-7-ol
SMILESOC1[C@@H](P(c2ccccc2)c2ccccc2)[C@@H]2COC[C@@H](O2)[C@H]1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H30O3P2/c32-29-30(35(23-13-5-1-6-14-23)24-15-7-2-8-16-24)27-21-33-22-28(34-27)31(29)36(25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20,27-32H,21-22H2/t27-,28+,29?,30-,31+
InChIKeyRGHIUPFKMYTNLR-PWHCHMKRSA-N
MW512.53 g/mol
LogP4.15
Rot. Bonds6

About (1R,5S,6R,8S)-6,8-bis(diphenylphosphanyl)-3,9-dioxabicyclo[3.3.1]nonan-7-ol

(1R,5S,6R,8S)-6,8-bis(diphenylphosphanyl)-3,9-dioxabicyclo[3.3.1]nonan-7-ol (PubChem CID 11375690) has the molecular formula C31H30O3P2 and a molecular weight of 512.53 g/mol. Its IUPAC name is (1R,5S,6R,8S)-6,8-bis(diphenylphosphanyl)-3,9-dioxabicyclo[3.3.1]nonan-7-ol.

Molecular Properties

Compound Name(1R,5S,6R,8S)-6,8-bis(diphenylphosphanyl)-3,9-dioxabicyclo[3.3.1]nonan-7-ol
PubChem CID11375690
Molecular FormulaC31H30O3P2
Molecular Weight512.53 g/mol
Exact Mass512.17
IUPAC Name(1R,5S,6R,8S)-6,8-bis(diphenylphosphanyl)-3,9-dioxabicyclo[3.3.1]nonan-7-ol
SMILESOC1[C@@H](P(c2ccccc2)c2ccccc2)[C@@H]2COC[C@@H](O2)[C@H]1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H30O3P2/c32-29-30(35(23-13-5-1-6-14-23)24-15-7-2-8-16-24)27-21-33-22-28(34-27)31(29)36(25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20,27-32H,21-22H2/t27-,28+,29?,30-,31+
InChIKeyRGHIUPFKMYTNLR-PWHCHMKRSA-N
XLogP4.15
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.53
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R,8S)-6,8-bis(diphenylphosphanyl)-3,9-dioxabicyclo[3.3.1]nonan-7-ol?
The IUPAC name of (1R,5S,6R,8S)-6,8-bis(diphenylphosphanyl)-3,9-dioxabicyclo[3.3.1]nonan-7-ol (CID 11375690) is (1R,5S,6R,8S)-6,8-bis(diphenylphosphanyl)-3,9-dioxabicyclo[3.3.1]nonan-7-ol.
What is the SMILES notation for (1R,5S,6R,8S)-6,8-bis(diphenylphosphanyl)-3,9-dioxabicyclo[3.3.1]nonan-7-ol?
The canonical SMILES for (1R,5S,6R,8S)-6,8-bis(diphenylphosphanyl)-3,9-dioxabicyclo[3.3.1]nonan-7-ol is OC1[C@@H](P(c2ccccc2)c2ccccc2)[C@@H]2COC[C@@H](O2)[C@H]1P(c1ccccc1)c1ccccc1.
What is the InChIKey of (1R,5S,6R,8S)-6,8-bis(diphenylphosphanyl)-3,9-dioxabicyclo[3.3.1]nonan-7-ol?
The InChIKey is RGHIUPFKMYTNLR-PWHCHMKRSA-N. The full InChI is InChI=1S/C31H30O3P2/c32-29-30(35(23-13-5-1-6-14-23)24-15-7-2-8-16-24)27-21-33-22-28(34-27)31(29)36(25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20,27-32H,21-22H2/t27-,28+,29?,30-,31+.
What are the key properties of (1R,5S,6R,8S)-6,8-bis(diphenylphosphanyl)-3,9-dioxabicyclo[3.3.1]nonan-7-ol?
(1R,5S,6R,8S)-6,8-bis(diphenylphosphanyl)-3,9-dioxabicyclo[3.3.1]nonan-7-ol has a molecular weight of 512.53 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R,8S)-6,8-bis(diphenylphosphanyl)-3,9-dioxabicyclo[3.3.1]nonan-7-ol is sourced from PubChem (CID 11375690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).