(3aR,8aR)-6-hydroxy-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine 6-oxide

C31H29O6P — CID 24867754

IUPAC(3aR,8aR)-6-hydroxy-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine 6-oxide
SMILESCC1(C)O[C@@H]2[C@@H](O1)C(c1ccccc1)(c1ccccc1)OP(=O)(O)OC2(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H29O6P/c1-29(2)34-27-28(35-29)31(25-19-11-5-12-20-25,26-21-13-6-14-22-26)37-38(32,33)36-30(27,23-15-7-3-8-16-23)24-17-9-4-10-18-24/h3-22,27-28H,1-2H3,(H,32,33)/t27-,28-/m1/s1
InChIKeyHPKLZRPGHDFKMP-VSGBNLITSA-N
MW528.54 g/mol
LogP6.54
Rot. Bonds4

About (3aR,8aR)-6-hydroxy-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine 6-oxide

(3aR,8aR)-6-hydroxy-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine 6-oxide (PubChem CID 24867754) has the molecular formula C31H29O6P and a molecular weight of 528.54 g/mol. Its IUPAC name is (3aR,8aR)-6-hydroxy-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine 6-oxide.

Molecular Properties

Compound Name(3aR,8aR)-6-hydroxy-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine 6-oxide
PubChem CID24867754
Molecular FormulaC31H29O6P
Molecular Weight528.54 g/mol
Exact Mass528.17
IUPAC Name(3aR,8aR)-6-hydroxy-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine 6-oxide
SMILESCC1(C)O[C@@H]2[C@@H](O1)C(c1ccccc1)(c1ccccc1)OP(=O)(O)OC2(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H29O6P/c1-29(2)34-27-28(35-29)31(25-19-11-5-12-20-25,26-21-13-6-14-22-26)37-38(32,33)36-30(27,23-15-7-3-8-16-23)24-17-9-4-10-18-24/h3-22,27-28H,1-2H3,(H,32,33)/t27-,28-/m1/s1
InChIKeyHPKLZRPGHDFKMP-VSGBNLITSA-N
XLogP6.54
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.54
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,8aR)-6-hydroxy-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine 6-oxide?
The IUPAC name of (3aR,8aR)-6-hydroxy-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine 6-oxide (CID 24867754) is (3aR,8aR)-6-hydroxy-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine 6-oxide.
What is the SMILES notation for (3aR,8aR)-6-hydroxy-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine 6-oxide?
The canonical SMILES for (3aR,8aR)-6-hydroxy-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine 6-oxide is CC1(C)O[C@@H]2[C@@H](O1)C(c1ccccc1)(c1ccccc1)OP(=O)(O)OC2(c1ccccc1)c1ccccc1.
What is the InChIKey of (3aR,8aR)-6-hydroxy-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine 6-oxide?
The InChIKey is HPKLZRPGHDFKMP-VSGBNLITSA-N. The full InChI is InChI=1S/C31H29O6P/c1-29(2)34-27-28(35-29)31(25-19-11-5-12-20-25,26-21-13-6-14-22-26)37-38(32,33)36-30(27,23-15-7-3-8-16-23)24-17-9-4-10-18-24/h3-22,27-28H,1-2H3,(H,32,33)/t27-,28-/m1/s1.
What are the key properties of (3aR,8aR)-6-hydroxy-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine 6-oxide?
(3aR,8aR)-6-hydroxy-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine 6-oxide has a molecular weight of 528.54 g/mol, XLogP of 6.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aR)-6-hydroxy-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine 6-oxide is sourced from PubChem (CID 24867754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).