(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

C32H32NO4P — CID 101072445

IUPAC(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
SMILESCNP1OC(c2ccccc2)(c2ccccc2)[C@H]2OC(C)(C)O[C@@H]2C(c2ccccc2)(c2ccccc2)O1
InChIInChI=1S/C32H32NO4P/c1-30(2)34-28-29(35-30)32(26-20-12-6-13-21-26,27-22-14-7-15-23-27)37-38(33-3)36-31(28,24-16-8-4-9-17-24)25-18-10-5-11-19-25/h4-23,28-29,33H,1-3H3/t28-,29-/m0/s1
InChIKeyMEOGXBOUVWZKNU-VMPREFPWSA-N
MW525.59 g/mol
LogP6.89
Rot. Bonds5

About (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

(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 (PubChem CID 101072445) has the molecular formula C32H32NO4P and a molecular weight of 525.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID101072445
Molecular FormulaC32H32NO4P
Molecular Weight525.59 g/mol
Exact Mass525.21
IUPAC Name(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
SMILESCNP1OC(c2ccccc2)(c2ccccc2)[C@H]2OC(C)(C)O[C@@H]2C(c2ccccc2)(c2ccccc2)O1
InChIInChI=1S/C32H32NO4P/c1-30(2)34-28-29(35-30)32(26-20-12-6-13-21-26,27-22-14-7-15-23-27)37-38(33-3)36-31(28,24-16-8-4-9-17-24)25-18-10-5-11-19-25/h4-23,28-29,33H,1-3H3/t28-,29-/m0/s1
InChIKeyMEOGXBOUVWZKNU-VMPREFPWSA-N
XLogP6.89
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.59
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
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
(3aS,4R,7aR)-2,2-dimethyl-7,7-diphenyl-4,7a-dihydro-3aH-1,3-benzodioxol-4-ol
CID 10358761
(3aS,8aS)-2,2,5,7-tetramethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
CID 102457932

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNP1OC(c2ccccc2)(c2ccccc2)[C@H]2OC(C)(C)O[C@@H]2C(c2ccccc2)(c2ccccc2)O1.
What is the InChIKey of (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?
The InChIKey is MEOGXBOUVWZKNU-VMPREFPWSA-N. The full InChI is InChI=1S/C32H32NO4P/c1-30(2)34-28-29(35-30)32(26-20-12-6-13-21-26,27-22-14-7-15-23-27)37-38(33-3)36-31(28,24-16-8-4-9-17-24)25-18-10-5-11-19-25/h4-23,28-29,33H,1-3H3/t28-,29-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 525.59 g/mol, XLogP of 6.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 101072445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).