(3aS,8aS)-6-tert-butyl-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine

C35H37O4P — CID 162462396

IUPAC(3aS,8aS)-6-tert-butyl-2,2-dimethyl-4,4,8,8-tetraphenyl-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(C(C)(C)C)OC2(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H37O4P/c1-32(2,3)40-38-34(26-18-10-6-11-19-26,27-20-12-7-13-21-27)30-31(37-33(4,5)36-30)35(39-40,28-22-14-8-15-23-28)29-24-16-9-17-25-29/h6-25,30-31H,1-5H3/t30-,31-/m0/s1
InChIKeyGFEJWIOQSXCTKV-CONSDPRKSA-N
MW552.65 g/mol
LogP8.55
Rot. Bonds4

About (3aS,8aS)-6-tert-butyl-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine

(3aS,8aS)-6-tert-butyl-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine (PubChem CID 162462396) has the molecular formula C35H37O4P and a molecular weight of 552.65 g/mol. Its IUPAC name is (3aS,8aS)-6-tert-butyl-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine.

Molecular Properties

Compound Name(3aS,8aS)-6-tert-butyl-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine
PubChem CID162462396
Molecular FormulaC35H37O4P
Molecular Weight552.65 g/mol
Exact Mass552.24
IUPAC Name(3aS,8aS)-6-tert-butyl-2,2-dimethyl-4,4,8,8-tetraphenyl-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(C(C)(C)C)OC2(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H37O4P/c1-32(2,3)40-38-34(26-18-10-6-11-19-26,27-20-12-7-13-21-27)30-31(37-33(4,5)36-30)35(39-40,28-22-14-8-15-23-28)29-24-16-9-17-25-29/h6-25,30-31H,1-5H3/t30-,31-/m0/s1
InChIKeyGFEJWIOQSXCTKV-CONSDPRKSA-N
XLogP8.55
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.65
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aS,8aS)-N,2,2-trimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-amine
CID 101072445
2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-ium 6-oxide
CID 11191491
(3aR,8aR)-6-[(2R)-butan-2-yl]oxy-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine
CID 102012189
(3aR,8aR)-N,2,2-trimethyl-4,4,8,8-tetraphenyl-N-[(1R)-1-phenylethyl]-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-amine
CID 102254569
(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
(3aR,8aR)-2,2-dimethyl-4,4,8,8-tetraphenyl-6-[[(1R,2R,4S)-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 10675740
(3aR,8aR)-2,2-dimethyl-6-(oxolan-2-ylmethoxy)-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine
CID 102012182
(3aR,8aR)-N,N-dimethyl-4,4,8,8-tetraphenylspiro[3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine-2,1'-cyclopentane]-6-amine
CID 58583038
[2-[(2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-yl)oxy]-3-phenylphenyl]-diphenylphosphane
CID 75292460
[(1R,2S)-2-[[(3aS,8aS)-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-yl]oxy]-3-methoxy-1-phenylpropyl]-diphenylphosphane
CID 132580272
4-tert-butyl-2-hydroxy-4-phenyl-1,3,2-dioxaphosphetane
CID 141057918
(3aS,4R,7aR)-2,2-dimethyl-7,7-diphenyl-4,7a-dihydro-3aH-1,3-benzodioxol-4-ol
CID 10358761

Frequently Asked Questions

What is the IUPAC name of (3aS,8aS)-6-tert-butyl-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine?
The IUPAC name of (3aS,8aS)-6-tert-butyl-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine (CID 162462396) is (3aS,8aS)-6-tert-butyl-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine.
What is the SMILES notation for (3aS,8aS)-6-tert-butyl-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine?
The canonical SMILES for (3aS,8aS)-6-tert-butyl-2,2-dimethyl-4,4,8,8-tetraphenyl-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(C(C)(C)C)OC2(c1ccccc1)c1ccccc1.
What is the InChIKey of (3aS,8aS)-6-tert-butyl-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine?
The InChIKey is GFEJWIOQSXCTKV-CONSDPRKSA-N. The full InChI is InChI=1S/C35H37O4P/c1-32(2,3)40-38-34(26-18-10-6-11-19-26,27-20-12-7-13-21-27)30-31(37-33(4,5)36-30)35(39-40,28-22-14-8-15-23-28)29-24-16-9-17-25-29/h6-25,30-31H,1-5H3/t30-,31-/m0/s1.
What are the key properties of (3aS,8aS)-6-tert-butyl-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine?
(3aS,8aS)-6-tert-butyl-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine has a molecular weight of 552.65 g/mol, XLogP of 8.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8aS)-6-tert-butyl-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine is sourced from PubChem (CID 162462396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).