(3aS,8aS)-6-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yloxy]-2,2,5,7-tetramethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine

C43H52N3O4P — CID 102215991

IUPAC(3aS,8aS)-6-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yloxy]-2,2,5,7-tetramethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine
SMILESCN1P(OC(C)(C)C2=N[C@@H](C(C)(C)C)CO2)N(C)C(c2ccccc2)(c2ccccc2)[C@@H]2OC(C)(C)O[C@H]2C1(c1ccccc1)c1ccccc1
InChIInChI=1S/C43H52N3O4P/c1-39(2,3)35-30-47-38(44-35)40(4,5)50-51-45(8)42(31-22-14-10-15-23-31,32-24-16-11-17-25-32)36-37(49-41(6,7)48-36)43(46(51)9,33-26-18-12-19-27-33)34-28-20-13-21-29-34/h10-29,35-37H,30H2,1-9H3/t35-,36-,37-/m1/s1
InChIKeyVYANXWOZCBFSGZ-KESADLGGSA-N
MW705.88 g/mol
LogP9.14
Rot. Bonds7

About (3aS,8aS)-6-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yloxy]-2,2,5,7-tetramethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine

(3aS,8aS)-6-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yloxy]-2,2,5,7-tetramethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine (PubChem CID 102215991) has the molecular formula C43H52N3O4P and a molecular weight of 705.88 g/mol. Its IUPAC name is (3aS,8aS)-6-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yloxy]-2,2,5,7-tetramethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine.

Molecular Properties

Compound Name(3aS,8aS)-6-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yloxy]-2,2,5,7-tetramethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine
PubChem CID102215991
Molecular FormulaC43H52N3O4P
Molecular Weight705.88 g/mol
Exact Mass705.37
IUPAC Name(3aS,8aS)-6-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yloxy]-2,2,5,7-tetramethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine
SMILESCN1P(OC(C)(C)C2=N[C@@H](C(C)(C)C)CO2)N(C)C(c2ccccc2)(c2ccccc2)[C@@H]2OC(C)(C)O[C@H]2C1(c1ccccc1)c1ccccc1
InChIInChI=1S/C43H52N3O4P/c1-39(2,3)35-30-47-38(44-35)40(4,5)50-51-45(8)42(31-22-14-10-15-23-31,32-24-16-11-17-25-32)36-37(49-41(6,7)48-36)43(46(51)9,33-26-18-12-19-27-33)34-28-20-13-21-29-34/h10-29,35-37H,30H2,1-9H3/t35-,36-,37-/m1/s1
InChIKeyVYANXWOZCBFSGZ-KESADLGGSA-N
XLogP9.14
TPSA55.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.88
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3aS,8aS)-6-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yloxy]-2,2,5,7-tetramethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,8aS)-6-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yloxy]-2,2,5,7-tetramethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine?
The IUPAC name of (3aS,8aS)-6-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yloxy]-2,2,5,7-tetramethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine (CID 102215991) is (3aS,8aS)-6-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yloxy]-2,2,5,7-tetramethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine.
What is the SMILES notation for (3aS,8aS)-6-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yloxy]-2,2,5,7-tetramethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine?
The canonical SMILES for (3aS,8aS)-6-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yloxy]-2,2,5,7-tetramethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine is CN1P(OC(C)(C)C2=N[C@@H](C(C)(C)C)CO2)N(C)C(c2ccccc2)(c2ccccc2)[C@@H]2OC(C)(C)O[C@H]2C1(c1ccccc1)c1ccccc1.
What is the InChIKey of (3aS,8aS)-6-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yloxy]-2,2,5,7-tetramethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine?
The InChIKey is VYANXWOZCBFSGZ-KESADLGGSA-N. The full InChI is InChI=1S/C43H52N3O4P/c1-39(2,3)35-30-47-38(44-35)40(4,5)50-51-45(8)42(31-22-14-10-15-23-31,32-24-16-11-17-25-32)36-37(49-41(6,7)48-36)43(46(51)9,33-26-18-12-19-27-33)34-28-20-13-21-29-34/h10-29,35-37H,30H2,1-9H3/t35-,36-,37-/m1/s1.
What are the key properties of (3aS,8aS)-6-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yloxy]-2,2,5,7-tetramethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine?
(3aS,8aS)-6-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yloxy]-2,2,5,7-tetramethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine has a molecular weight of 705.88 g/mol, XLogP of 9.14, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8aS)-6-[2-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yloxy]-2,2,5,7-tetramethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine is sourced from PubChem (CID 102215991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).