(3aR,4R,8R,8aR)-4,8-dibenzyl-2,2-dimethyl-5,7-bis(naphthalen-2-ylmethyl)-6-phenoxy-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine

C49H47N2O3P — CID 57085310

IUPAC(3aR,4R,8R,8aR)-4,8-dibenzyl-2,2-dimethyl-5,7-bis(naphthalen-2-ylmethyl)-6-phenoxy-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine
SMILESCC1(C)O[C@H]2[C@H](O1)[C@@H](Cc1ccccc1)N(Cc1ccc3ccccc3c1)P(Oc1ccccc1)N(Cc1ccc3ccccc3c1)[C@@H]2Cc1ccccc1
InChIInChI=1S/C49H47N2O3P/c1-49(2)52-47-45(32-36-16-6-3-7-17-36)50(34-38-26-28-40-20-12-14-22-42(40)30-38)55(54-44-24-10-5-11-25-44)51(35-39-27-29-41-21-13-15-23-43(41)31-39)46(48(47)53-49)33-37-18-8-4-9-19-37/h3-31,45-48H,32-35H2,1-2H3/t45-,46-,47-,48-/m1/s1
InChIKeyRAXKCTHIXUPSHK-MABAWHDTSA-N
MW742.90 g/mol
LogP11.36
Rot. Bonds10

About (3aR,4R,8R,8aR)-4,8-dibenzyl-2,2-dimethyl-5,7-bis(naphthalen-2-ylmethyl)-6-phenoxy-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine

(3aR,4R,8R,8aR)-4,8-dibenzyl-2,2-dimethyl-5,7-bis(naphthalen-2-ylmethyl)-6-phenoxy-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine (PubChem CID 57085310) has the molecular formula C49H47N2O3P and a molecular weight of 742.90 g/mol. Its IUPAC name is (3aR,4R,8R,8aR)-4,8-dibenzyl-2,2-dimethyl-5,7-bis(naphthalen-2-ylmethyl)-6-phenoxy-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine.

Molecular Properties

Compound Name(3aR,4R,8R,8aR)-4,8-dibenzyl-2,2-dimethyl-5,7-bis(naphthalen-2-ylmethyl)-6-phenoxy-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine
PubChem CID57085310
Molecular FormulaC49H47N2O3P
Molecular Weight742.90 g/mol
Exact Mass742.33
IUPAC Name(3aR,4R,8R,8aR)-4,8-dibenzyl-2,2-dimethyl-5,7-bis(naphthalen-2-ylmethyl)-6-phenoxy-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine
SMILESCC1(C)O[C@H]2[C@H](O1)[C@@H](Cc1ccccc1)N(Cc1ccc3ccccc3c1)P(Oc1ccccc1)N(Cc1ccc3ccccc3c1)[C@@H]2Cc1ccccc1
InChIInChI=1S/C49H47N2O3P/c1-49(2)52-47-45(32-36-16-6-3-7-17-36)50(34-38-26-28-40-20-12-14-22-42(40)30-38)55(54-44-24-10-5-11-25-44)51(35-39-27-29-41-21-13-15-23-43(41)31-39)46(48(47)53-49)33-37-18-8-4-9-19-37/h3-31,45-48H,32-35H2,1-2H3/t45-,46-,47-,48-/m1/s1
InChIKeyRAXKCTHIXUPSHK-MABAWHDTSA-N
XLogP11.36
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.90
LogP ≤ 511.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,4R,8R,8aR)-4,8-dibenzyl-2,2-dimethyl-5,7-bis(naphthalen-2-ylmethyl)-6-phenoxy-3a,4,8,8a-tetrahydro-[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 (3aR,4R,8R,8aR)-4,8-dibenzyl-2,2-dimethyl-5,7-bis(naphthalen-2-ylmethyl)-6-phenoxy-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine?
The IUPAC name of (3aR,4R,8R,8aR)-4,8-dibenzyl-2,2-dimethyl-5,7-bis(naphthalen-2-ylmethyl)-6-phenoxy-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine (CID 57085310) is (3aR,4R,8R,8aR)-4,8-dibenzyl-2,2-dimethyl-5,7-bis(naphthalen-2-ylmethyl)-6-phenoxy-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine.
What is the SMILES notation for (3aR,4R,8R,8aR)-4,8-dibenzyl-2,2-dimethyl-5,7-bis(naphthalen-2-ylmethyl)-6-phenoxy-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine?
The canonical SMILES for (3aR,4R,8R,8aR)-4,8-dibenzyl-2,2-dimethyl-5,7-bis(naphthalen-2-ylmethyl)-6-phenoxy-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine is CC1(C)O[C@H]2[C@H](O1)[C@@H](Cc1ccccc1)N(Cc1ccc3ccccc3c1)P(Oc1ccccc1)N(Cc1ccc3ccccc3c1)[C@@H]2Cc1ccccc1.
What is the InChIKey of (3aR,4R,8R,8aR)-4,8-dibenzyl-2,2-dimethyl-5,7-bis(naphthalen-2-ylmethyl)-6-phenoxy-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine?
The InChIKey is RAXKCTHIXUPSHK-MABAWHDTSA-N. The full InChI is InChI=1S/C49H47N2O3P/c1-49(2)52-47-45(32-36-16-6-3-7-17-36)50(34-38-26-28-40-20-12-14-22-42(40)30-38)55(54-44-24-10-5-11-25-44)51(35-39-27-29-41-21-13-15-23-43(41)31-39)46(48(47)53-49)33-37-18-8-4-9-19-37/h3-31,45-48H,32-35H2,1-2H3/t45-,46-,47-,48-/m1/s1.
What are the key properties of (3aR,4R,8R,8aR)-4,8-dibenzyl-2,2-dimethyl-5,7-bis(naphthalen-2-ylmethyl)-6-phenoxy-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine?
(3aR,4R,8R,8aR)-4,8-dibenzyl-2,2-dimethyl-5,7-bis(naphthalen-2-ylmethyl)-6-phenoxy-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine has a molecular weight of 742.90 g/mol, XLogP of 11.36, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,8R,8aR)-4,8-dibenzyl-2,2-dimethyl-5,7-bis(naphthalen-2-ylmethyl)-6-phenoxy-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine is sourced from PubChem (CID 57085310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).