(3aS,8aS)-2,2-dimethyl-4,4,8,8-tetraphenyl-6-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine

C41H45O5P — CID 101088776

IUPAC(3aS,8aS)-2,2-dimethyl-4,4,8,8-tetraphenyl-6-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)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(OC1C3(C)CCC(C3)C1(C)C)OC2(c1ccccc1)c1ccccc1
InChIInChI=1S/C41H45O5P/c1-37(2)33-26-27-39(5,28-33)36(37)44-47-45-40(29-18-10-6-11-19-29,30-20-12-7-13-21-30)34-35(43-38(3,4)42-34)41(46-47,31-22-14-8-15-23-31)32-24-16-9-17-25-32/h6-25,33-36H,26-28H2,1-5H3/t33?,34-,35-,36?,39?/m0/s1
InChIKeyTUZXNYNTVOOSCF-YFZRFGJBSA-N
MW648.78 g/mol
LogP9.90
Rot. Bonds6

About (3aS,8aS)-2,2-dimethyl-4,4,8,8-tetraphenyl-6-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine

(3aS,8aS)-2,2-dimethyl-4,4,8,8-tetraphenyl-6-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine (PubChem CID 101088776) has the molecular formula C41H45O5P and a molecular weight of 648.78 g/mol. Its IUPAC name is (3aS,8aS)-2,2-dimethyl-4,4,8,8-tetraphenyl-6-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine.

Molecular Properties

Compound Name(3aS,8aS)-2,2-dimethyl-4,4,8,8-tetraphenyl-6-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine
PubChem CID101088776
Molecular FormulaC41H45O5P
Molecular Weight648.78 g/mol
Exact Mass648.30
IUPAC Name(3aS,8aS)-2,2-dimethyl-4,4,8,8-tetraphenyl-6-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)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(OC1C3(C)CCC(C3)C1(C)C)OC2(c1ccccc1)c1ccccc1
InChIInChI=1S/C41H45O5P/c1-37(2)33-26-27-39(5,28-33)36(37)44-47-45-40(29-18-10-6-11-19-29,30-20-12-7-13-21-30)34-35(43-38(3,4)42-34)41(46-47,31-22-14-8-15-23-31)32-24-16-9-17-25-32/h6-25,33-36H,26-28H2,1-5H3/t33?,34-,35-,36?,39?/m0/s1
InChIKeyTUZXNYNTVOOSCF-YFZRFGJBSA-N
XLogP9.90
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.78
LogP ≤ 59.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aS,8aS)-2,2-dimethyl-4,4,8,8-tetraphenyl-6-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)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 (3aS,8aS)-2,2-dimethyl-4,4,8,8-tetraphenyl-6-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine?
The IUPAC name of (3aS,8aS)-2,2-dimethyl-4,4,8,8-tetraphenyl-6-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine (CID 101088776) is (3aS,8aS)-2,2-dimethyl-4,4,8,8-tetraphenyl-6-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine.
What is the SMILES notation for (3aS,8aS)-2,2-dimethyl-4,4,8,8-tetraphenyl-6-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine?
The canonical SMILES for (3aS,8aS)-2,2-dimethyl-4,4,8,8-tetraphenyl-6-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)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(OC1C3(C)CCC(C3)C1(C)C)OC2(c1ccccc1)c1ccccc1.
What is the InChIKey of (3aS,8aS)-2,2-dimethyl-4,4,8,8-tetraphenyl-6-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine?
The InChIKey is TUZXNYNTVOOSCF-YFZRFGJBSA-N. The full InChI is InChI=1S/C41H45O5P/c1-37(2)33-26-27-39(5,28-33)36(37)44-47-45-40(29-18-10-6-11-19-29,30-20-12-7-13-21-30)34-35(43-38(3,4)42-34)41(46-47,31-22-14-8-15-23-31)32-24-16-9-17-25-32/h6-25,33-36H,26-28H2,1-5H3/t33?,34-,35-,36?,39?/m0/s1.
What are the key properties of (3aS,8aS)-2,2-dimethyl-4,4,8,8-tetraphenyl-6-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine?
(3aS,8aS)-2,2-dimethyl-4,4,8,8-tetraphenyl-6-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine has a molecular weight of 648.78 g/mol, XLogP of 9.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8aS)-2,2-dimethyl-4,4,8,8-tetraphenyl-6-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine is sourced from PubChem (CID 101088776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).