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

C19H30NO2P — CID 101395643

IUPAC(4aS,7R,8aR)-3-benzyl-2-ethyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinine 2-oxide
SMILESCCP1(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)N1Cc1ccccc1
InChIInChI=1S/C19H30NO2P/c1-5-23(21)20(14-16-9-7-6-8-10-16)19(3,4)17-12-11-15(2)13-18(17)22-23/h6-10,15,17-18H,5,11-14H2,1-4H3/t15-,17-,18-,23?/m1/s1
InChIKeyZWQZRDHZFWWIIJ-NWHCATEVSA-N
MW335.43 g/mol
LogP5.32
Rot. Bonds3

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

(4aS,7R,8aR)-3-benzyl-2-ethyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinine 2-oxide (PubChem CID 101395643) has the molecular formula C19H30NO2P and a molecular weight of 335.43 g/mol. Its IUPAC name is (4aS,7R,8aR)-3-benzyl-2-ethyl-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)-3-benzyl-2-ethyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinine 2-oxide
PubChem CID101395643
Molecular FormulaC19H30NO2P
Molecular Weight335.43 g/mol
Exact Mass335.20
IUPAC Name(4aS,7R,8aR)-3-benzyl-2-ethyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinine 2-oxide
SMILESCCP1(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)N1Cc1ccccc1
InChIInChI=1S/C19H30NO2P/c1-5-23(21)20(14-16-9-7-6-8-10-16)19(3,4)17-12-11-15(2)13-18(17)22-23/h6-10,15,17-18H,5,11-14H2,1-4H3/t15-,17-,18-,23?/m1/s1
InChIKeyZWQZRDHZFWWIIJ-NWHCATEVSA-N
XLogP5.32
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.43
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4aS,7R,8aR)-3-benzyl-2-ethyl-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)-3-benzyl-2-ethyl-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)-3-benzyl-2-ethyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinine 2-oxide (CID 101395643) is (4aS,7R,8aR)-3-benzyl-2-ethyl-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)-3-benzyl-2-ethyl-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)-3-benzyl-2-ethyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinine 2-oxide is CCP1(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)N1Cc1ccccc1.
What is the InChIKey of (4aS,7R,8aR)-3-benzyl-2-ethyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinine 2-oxide?
The InChIKey is ZWQZRDHZFWWIIJ-NWHCATEVSA-N. The full InChI is InChI=1S/C19H30NO2P/c1-5-23(21)20(14-16-9-7-6-8-10-16)19(3,4)17-12-11-15(2)13-18(17)22-23/h6-10,15,17-18H,5,11-14H2,1-4H3/t15-,17-,18-,23?/m1/s1.
What are the key properties of (4aS,7R,8aR)-3-benzyl-2-ethyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinine 2-oxide?
(4aS,7R,8aR)-3-benzyl-2-ethyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinine 2-oxide has a molecular weight of 335.43 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R,8aR)-3-benzyl-2-ethyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinine 2-oxide is sourced from PubChem (CID 101395643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).