(5,5-dimethyl-4-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-2,8,10-trien-10-yl) 1,2-diphenylethyl hydrogen phosphate

C30H33O5P — CID 66861896

IUPAC(5,5-dimethyl-4-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-2,8,10-trien-10-yl) 1,2-diphenylethyl hydrogen phosphate
SMILESCC1(C)CCc2cc(OP(=O)(O)OC(Cc3ccccc3)c3ccccc3)c3c(c2O1)C1CCC3C1
InChIInChI=1S/C30H33O5P/c1-30(2)16-15-24-19-26(27-22-13-14-23(18-22)28(27)29(24)33-30)35-36(31,32)34-25(21-11-7-4-8-12-21)17-20-9-5-3-6-10-20/h3-12,19,22-23,25H,13-18H2,1-2H3,(H,31,32)
InChIKeyZVMAFXPYWFEQAW-UHFFFAOYSA-N
MW504.56 g/mol
LogP7.63
Rot. Bonds7

About (5,5-dimethyl-4-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-2,8,10-trien-10-yl) 1,2-diphenylethyl hydrogen phosphate

(5,5-dimethyl-4-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-2,8,10-trien-10-yl) 1,2-diphenylethyl hydrogen phosphate (PubChem CID 66861896) has the molecular formula C30H33O5P and a molecular weight of 504.56 g/mol. Its IUPAC name is (5,5-dimethyl-4-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-2,8,10-trien-10-yl) 1,2-diphenylethyl hydrogen phosphate.

Molecular Properties

Compound Name(5,5-dimethyl-4-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-2,8,10-trien-10-yl) 1,2-diphenylethyl hydrogen phosphate
PubChem CID66861896
Molecular FormulaC30H33O5P
Molecular Weight504.56 g/mol
Exact Mass504.21
IUPAC Name(5,5-dimethyl-4-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-2,8,10-trien-10-yl) 1,2-diphenylethyl hydrogen phosphate
SMILESCC1(C)CCc2cc(OP(=O)(O)OC(Cc3ccccc3)c3ccccc3)c3c(c2O1)C1CCC3C1
InChIInChI=1S/C30H33O5P/c1-30(2)16-15-24-19-26(27-22-13-14-23(18-22)28(27)29(24)33-30)35-36(31,32)34-25(21-11-7-4-8-12-21)17-20-9-5-3-6-10-20/h3-12,19,22-23,25H,13-18H2,1-2H3,(H,31,32)
InChIKeyZVMAFXPYWFEQAW-UHFFFAOYSA-N
XLogP7.63
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.56
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5,5-dimethyl-4-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-2,8,10-trien-10-yl) 1,2-diphenylethyl hydrogen phosphate?
The IUPAC name of (5,5-dimethyl-4-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-2,8,10-trien-10-yl) 1,2-diphenylethyl hydrogen phosphate (CID 66861896) is (5,5-dimethyl-4-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-2,8,10-trien-10-yl) 1,2-diphenylethyl hydrogen phosphate.
What is the SMILES notation for (5,5-dimethyl-4-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-2,8,10-trien-10-yl) 1,2-diphenylethyl hydrogen phosphate?
The canonical SMILES for (5,5-dimethyl-4-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-2,8,10-trien-10-yl) 1,2-diphenylethyl hydrogen phosphate is CC1(C)CCc2cc(OP(=O)(O)OC(Cc3ccccc3)c3ccccc3)c3c(c2O1)C1CCC3C1.
What is the InChIKey of (5,5-dimethyl-4-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-2,8,10-trien-10-yl) 1,2-diphenylethyl hydrogen phosphate?
The InChIKey is ZVMAFXPYWFEQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33O5P/c1-30(2)16-15-24-19-26(27-22-13-14-23(18-22)28(27)29(24)33-30)35-36(31,32)34-25(21-11-7-4-8-12-21)17-20-9-5-3-6-10-20/h3-12,19,22-23,25H,13-18H2,1-2H3,(H,31,32).
What are the key properties of (5,5-dimethyl-4-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-2,8,10-trien-10-yl) 1,2-diphenylethyl hydrogen phosphate?
(5,5-dimethyl-4-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-2,8,10-trien-10-yl) 1,2-diphenylethyl hydrogen phosphate has a molecular weight of 504.56 g/mol, XLogP of 7.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dimethyl-4-oxatetracyclo[10.2.1.02,11.03,8]pentadeca-2,8,10-trien-10-yl) 1,2-diphenylethyl hydrogen phosphate is sourced from PubChem (CID 66861896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).