(3aR,8aR)-2,2-dimethyl-4,4,8,8-tetraphenyl-6-[(1S,2R)-2-phenylcyclohexyl]oxy-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine

C43H43O5P — CID 11093612

IUPAC(3aR,8aR)-2,2-dimethyl-4,4,8,8-tetraphenyl-6-[(1S,2R)-2-phenylcyclohexyl]oxy-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine
SMILESCC1(C)O[C@@H]2[C@@H](O1)C(c1ccccc1)(c1ccccc1)OP(O[C@H]1CCCC[C@@H]1c1ccccc1)OC2(c1ccccc1)c1ccccc1
InChIInChI=1S/C43H43O5P/c1-41(2)44-39-40(45-41)43(35-26-14-6-15-27-35,36-28-16-7-17-29-36)48-49(46-38-31-19-18-30-37(38)32-20-8-3-9-21-32)47-42(39,33-22-10-4-11-23-33)34-24-12-5-13-25-34/h3-17,20-29,37-40H,18-19,30-31H2,1-2H3/t37-,38+,39-,40-/m1/s1
InChIKeySHDJOCUQGFESBQ-KKOUMEGGSA-N
MW670.79 g/mol
LogP10.41
Rot. Bonds7

About (3aR,8aR)-2,2-dimethyl-4,4,8,8-tetraphenyl-6-[(1S,2R)-2-phenylcyclohexyl]oxy-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine

(3aR,8aR)-2,2-dimethyl-4,4,8,8-tetraphenyl-6-[(1S,2R)-2-phenylcyclohexyl]oxy-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine (PubChem CID 11093612) has the molecular formula C43H43O5P and a molecular weight of 670.79 g/mol. Its IUPAC name is (3aR,8aR)-2,2-dimethyl-4,4,8,8-tetraphenyl-6-[(1S,2R)-2-phenylcyclohexyl]oxy-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine.

Molecular Properties

Compound Name(3aR,8aR)-2,2-dimethyl-4,4,8,8-tetraphenyl-6-[(1S,2R)-2-phenylcyclohexyl]oxy-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine
PubChem CID11093612
Molecular FormulaC43H43O5P
Molecular Weight670.79 g/mol
Exact Mass670.28
IUPAC Name(3aR,8aR)-2,2-dimethyl-4,4,8,8-tetraphenyl-6-[(1S,2R)-2-phenylcyclohexyl]oxy-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine
SMILESCC1(C)O[C@@H]2[C@@H](O1)C(c1ccccc1)(c1ccccc1)OP(O[C@H]1CCCC[C@@H]1c1ccccc1)OC2(c1ccccc1)c1ccccc1
InChIInChI=1S/C43H43O5P/c1-41(2)44-39-40(45-41)43(35-26-14-6-15-27-35,36-28-16-7-17-29-36)48-49(46-38-31-19-18-30-37(38)32-20-8-3-9-21-32)47-42(39,33-22-10-4-11-23-33)34-24-12-5-13-25-34/h3-17,20-29,37-40H,18-19,30-31H2,1-2H3/t37-,38+,39-,40-/m1/s1
InChIKeySHDJOCUQGFESBQ-KKOUMEGGSA-N
XLogP10.41
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.79
LogP ≤ 510.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,8aR)-2,2-dimethyl-4,4,8,8-tetraphenyl-6-[(1S,2R)-2-phenylcyclohexyl]oxy-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,8aR)-2,2-dimethyl-4,4,8,8-tetraphenyl-6-[(1S,2R)-2-phenylcyclohexyl]oxy-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine?
The IUPAC name of (3aR,8aR)-2,2-dimethyl-4,4,8,8-tetraphenyl-6-[(1S,2R)-2-phenylcyclohexyl]oxy-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine (CID 11093612) is (3aR,8aR)-2,2-dimethyl-4,4,8,8-tetraphenyl-6-[(1S,2R)-2-phenylcyclohexyl]oxy-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine.
What is the SMILES notation for (3aR,8aR)-2,2-dimethyl-4,4,8,8-tetraphenyl-6-[(1S,2R)-2-phenylcyclohexyl]oxy-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine?
The canonical SMILES for (3aR,8aR)-2,2-dimethyl-4,4,8,8-tetraphenyl-6-[(1S,2R)-2-phenylcyclohexyl]oxy-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine is CC1(C)O[C@@H]2[C@@H](O1)C(c1ccccc1)(c1ccccc1)OP(O[C@H]1CCCC[C@@H]1c1ccccc1)OC2(c1ccccc1)c1ccccc1.
What is the InChIKey of (3aR,8aR)-2,2-dimethyl-4,4,8,8-tetraphenyl-6-[(1S,2R)-2-phenylcyclohexyl]oxy-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine?
The InChIKey is SHDJOCUQGFESBQ-KKOUMEGGSA-N. The full InChI is InChI=1S/C43H43O5P/c1-41(2)44-39-40(45-41)43(35-26-14-6-15-27-35,36-28-16-7-17-29-36)48-49(46-38-31-19-18-30-37(38)32-20-8-3-9-21-32)47-42(39,33-22-10-4-11-23-33)34-24-12-5-13-25-34/h3-17,20-29,37-40H,18-19,30-31H2,1-2H3/t37-,38+,39-,40-/m1/s1.
What are the key properties of (3aR,8aR)-2,2-dimethyl-4,4,8,8-tetraphenyl-6-[(1S,2R)-2-phenylcyclohexyl]oxy-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine?
(3aR,8aR)-2,2-dimethyl-4,4,8,8-tetraphenyl-6-[(1S,2R)-2-phenylcyclohexyl]oxy-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine has a molecular weight of 670.79 g/mol, XLogP of 10.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aR)-2,2-dimethyl-4,4,8,8-tetraphenyl-6-[(1S,2R)-2-phenylcyclohexyl]oxy-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine is sourced from PubChem (CID 11093612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).