(4aS,7R,8aR)-2,3-dibenzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinine 2-oxide

C24H32NO2P — CID 101395647

IUPAC(4aS,7R,8aR)-2,3-dibenzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinine 2-oxide
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)OP(=O)(Cc1ccccc1)N(Cc1ccccc1)C2(C)C
InChIInChI=1S/C24H32NO2P/c1-19-14-15-22-23(16-19)27-28(26,18-21-12-8-5-9-13-21)25(24(22,2)3)17-20-10-6-4-7-11-20/h4-13,19,22-23H,14-18H2,1-3H3/t19-,22-,23-,28?/m1/s1
InChIKeySJBVZZPNGUTKHZ-CTYPDVBISA-N
MW397.50 g/mol
LogP6.50
Rot. Bonds4

About (4aS,7R,8aR)-2,3-dibenzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinine 2-oxide

(4aS,7R,8aR)-2,3-dibenzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinine 2-oxide (PubChem CID 101395647) has the molecular formula C24H32NO2P and a molecular weight of 397.50 g/mol. Its IUPAC name is (4aS,7R,8aR)-2,3-dibenzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinine 2-oxide.

Molecular Properties

Compound Name(4aS,7R,8aR)-2,3-dibenzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinine 2-oxide
PubChem CID101395647
Molecular FormulaC24H32NO2P
Molecular Weight397.50 g/mol
Exact Mass397.22
IUPAC Name(4aS,7R,8aR)-2,3-dibenzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinine 2-oxide
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)OP(=O)(Cc1ccccc1)N(Cc1ccccc1)C2(C)C
InChIInChI=1S/C24H32NO2P/c1-19-14-15-22-23(16-19)27-28(26,18-21-12-8-5-9-13-21)25(24(22,2)3)17-20-10-6-4-7-11-20/h4-13,19,22-23H,14-18H2,1-3H3/t19-,22-,23-,28?/m1/s1
InChIKeySJBVZZPNGUTKHZ-CTYPDVBISA-N
XLogP6.50
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.50
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4aS,7R,8aR)-2,3-dibenzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinine 2-oxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7R,8aR)-2,3-dibenzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinine 2-oxide?
The IUPAC name of (4aS,7R,8aR)-2,3-dibenzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinine 2-oxide (CID 101395647) is (4aS,7R,8aR)-2,3-dibenzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinine 2-oxide.
What is the SMILES notation for (4aS,7R,8aR)-2,3-dibenzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinine 2-oxide?
The canonical SMILES for (4aS,7R,8aR)-2,3-dibenzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinine 2-oxide is C[C@@H]1CC[C@@H]2[C@@H](C1)OP(=O)(Cc1ccccc1)N(Cc1ccccc1)C2(C)C.
What is the InChIKey of (4aS,7R,8aR)-2,3-dibenzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinine 2-oxide?
The InChIKey is SJBVZZPNGUTKHZ-CTYPDVBISA-N. The full InChI is InChI=1S/C24H32NO2P/c1-19-14-15-22-23(16-19)27-28(26,18-21-12-8-5-9-13-21)25(24(22,2)3)17-20-10-6-4-7-11-20/h4-13,19,22-23H,14-18H2,1-3H3/t19-,22-,23-,28?/m1/s1.
What are the key properties of (4aS,7R,8aR)-2,3-dibenzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinine 2-oxide?
(4aS,7R,8aR)-2,3-dibenzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinine 2-oxide has a molecular weight of 397.50 g/mol, XLogP of 6.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R,8aR)-2,3-dibenzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinine 2-oxide is sourced from PubChem (CID 101395647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).