[(9S,10S)-9,10-dimethyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-3-yl]-diphenylphosphane

C28H25O2P — CID 132569783

IUPAC[(9S,10S)-9,10-dimethyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-3-yl]-diphenylphosphane
SMILESC[C@@H]1Oc2ccccc2-c2c(cccc2P(c2ccccc2)c2ccccc2)O[C@H]1C
InChIInChI=1S/C28H25O2P/c1-20-21(2)30-26-18-11-19-27(28(26)24-16-9-10-17-25(24)29-20)31(22-12-5-3-6-13-22)23-14-7-4-8-15-23/h3-21H,1-2H3/t20-,21-/m0/s1
InChIKeyXRPTUDJTFVLTKQ-SFTDATJTSA-N
MW424.48 g/mol
LogP5.66
Rot. Bonds3

About [(9S,10S)-9,10-dimethyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-3-yl]-diphenylphosphane

[(9S,10S)-9,10-dimethyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-3-yl]-diphenylphosphane (PubChem CID 132569783) has the molecular formula C28H25O2P and a molecular weight of 424.48 g/mol. Its IUPAC name is [(9S,10S)-9,10-dimethyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-3-yl]-diphenylphosphane.

Molecular Properties

Compound Name[(9S,10S)-9,10-dimethyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-3-yl]-diphenylphosphane
PubChem CID132569783
Molecular FormulaC28H25O2P
Molecular Weight424.48 g/mol
Exact Mass424.16
IUPAC Name[(9S,10S)-9,10-dimethyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-3-yl]-diphenylphosphane
SMILESC[C@@H]1Oc2ccccc2-c2c(cccc2P(c2ccccc2)c2ccccc2)O[C@H]1C
InChIInChI=1S/C28H25O2P/c1-20-21(2)30-26-18-11-19-27(28(26)24-16-9-10-17-25(24)29-20)31(22-12-5-3-6-13-22)23-14-7-4-8-15-23/h3-21H,1-2H3/t20-,21-/m0/s1
InChIKeyXRPTUDJTFVLTKQ-SFTDATJTSA-N
XLogP5.66
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.48
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(9S,10S)-9,10-dimethyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-3-yl]-diphenylphosphane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(9S,10S)-9,10-dimethyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-3-yl]-diphenylphosphane?
The IUPAC name of [(9S,10S)-9,10-dimethyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-3-yl]-diphenylphosphane (CID 132569783) is [(9S,10S)-9,10-dimethyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-3-yl]-diphenylphosphane.
What is the SMILES notation for [(9S,10S)-9,10-dimethyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-3-yl]-diphenylphosphane?
The canonical SMILES for [(9S,10S)-9,10-dimethyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-3-yl]-diphenylphosphane is C[C@@H]1Oc2ccccc2-c2c(cccc2P(c2ccccc2)c2ccccc2)O[C@H]1C.
What is the InChIKey of [(9S,10S)-9,10-dimethyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-3-yl]-diphenylphosphane?
The InChIKey is XRPTUDJTFVLTKQ-SFTDATJTSA-N. The full InChI is InChI=1S/C28H25O2P/c1-20-21(2)30-26-18-11-19-27(28(26)24-16-9-10-17-25(24)29-20)31(22-12-5-3-6-13-22)23-14-7-4-8-15-23/h3-21H,1-2H3/t20-,21-/m0/s1.
What are the key properties of [(9S,10S)-9,10-dimethyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-3-yl]-diphenylphosphane?
[(9S,10S)-9,10-dimethyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-3-yl]-diphenylphosphane has a molecular weight of 424.48 g/mol, XLogP of 5.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(9S,10S)-9,10-dimethyl-8,11-dioxatricyclo[10.4.0.02,7]hexadeca-1(16),2(7),3,5,12,14-hexaen-3-yl]-diphenylphosphane is sourced from PubChem (CID 132569783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).