(3aS,4S,8R,8aR)-4,8-dibenzyl-2,2-dimethyl-5,7-bis[[4-(oxan-2-yloxymethyl)phenyl]methyl]-6-phenoxy-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine

C53H63N2O7P — CID 57130121

IUPAC(3aS,4S,8R,8aR)-4,8-dibenzyl-2,2-dimethyl-5,7-bis[[4-(oxan-2-yloxymethyl)phenyl]methyl]-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(Cc1ccc(COC3CCCCO3)cc1)P(Oc1ccccc1)N(Cc1ccc(COC3CCCCO3)cc1)[C@H]2Cc1ccccc1
InChIInChI=1S/C53H63N2O7P/c1-53(2)60-51-47(34-40-16-6-3-7-17-40)54(36-42-24-28-44(29-25-42)38-58-49-22-12-14-32-56-49)63(62-46-20-10-5-11-21-46)55(48(52(51)61-53)35-41-18-8-4-9-19-41)37-43-26-30-45(31-27-43)39-59-50-23-13-15-33-57-50/h3-11,16-21,24-31,47-52H,12-15,22-23,32-39H2,1-2H3/t47-,48+,49?,50?,51-,52+,63?
InChIKeyFCMWRRBNJUMGRL-DPSJKEKQSA-N
MW871.07 g/mol
LogP11.14
Rot. Bonds16

About (3aS,4S,8R,8aR)-4,8-dibenzyl-2,2-dimethyl-5,7-bis[[4-(oxan-2-yloxymethyl)phenyl]methyl]-6-phenoxy-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine

(3aS,4S,8R,8aR)-4,8-dibenzyl-2,2-dimethyl-5,7-bis[[4-(oxan-2-yloxymethyl)phenyl]methyl]-6-phenoxy-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine (PubChem CID 57130121) has the molecular formula C53H63N2O7P and a molecular weight of 871.07 g/mol. Its IUPAC name is (3aS,4S,8R,8aR)-4,8-dibenzyl-2,2-dimethyl-5,7-bis[[4-(oxan-2-yloxymethyl)phenyl]methyl]-6-phenoxy-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine.

Molecular Properties

Compound Name(3aS,4S,8R,8aR)-4,8-dibenzyl-2,2-dimethyl-5,7-bis[[4-(oxan-2-yloxymethyl)phenyl]methyl]-6-phenoxy-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine
PubChem CID57130121
Molecular FormulaC53H63N2O7P
Molecular Weight871.07 g/mol
Exact Mass870.44
IUPAC Name(3aS,4S,8R,8aR)-4,8-dibenzyl-2,2-dimethyl-5,7-bis[[4-(oxan-2-yloxymethyl)phenyl]methyl]-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(Cc1ccc(COC3CCCCO3)cc1)P(Oc1ccccc1)N(Cc1ccc(COC3CCCCO3)cc1)[C@H]2Cc1ccccc1
InChIInChI=1S/C53H63N2O7P/c1-53(2)60-51-47(34-40-16-6-3-7-17-40)54(36-42-24-28-44(29-25-42)38-58-49-22-12-14-32-56-49)63(62-46-20-10-5-11-21-46)55(48(52(51)61-53)35-41-18-8-4-9-19-41)37-43-26-30-45(31-27-43)39-59-50-23-13-15-33-57-50/h3-11,16-21,24-31,47-52H,12-15,22-23,32-39H2,1-2H3/t47-,48+,49?,50?,51-,52+,63?
InChIKeyFCMWRRBNJUMGRL-DPSJKEKQSA-N
XLogP11.14
TPSA71.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.07
LogP ≤ 511.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3aS,4S,8R,8aR)-4,8-dibenzyl-2,2-dimethyl-5,7-bis[[4-(oxan-2-yloxymethyl)phenyl]methyl]-6-phenoxy-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine with MolForge

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Related Compounds

(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-5,7-bis[[4-(oxan-2-yloxymethyl)phenyl]methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
CID 10723907
(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
(3aS,5S,6R,6aS)-2,2-dimethyl-5-(oxan-2-yloxymethyl)-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 101398805
2-phenylmethoxyoxetane
CID 23030739
2-[(4-chlorophenyl)methoxy]oxolane
CID 102105550
[4-(oxan-2-yloxymethyl)phenyl]-diphenylphosphane
CID 71336769
2-[4-(oxan-2-yloxymethyl)phenoxy]oxane
CID 101362561
(1S,18S,19S,20S,24R,25S)-22,22-dimethyl-19,25-bis(phenylmethoxy)-2,5,8,11,14,17,21,23-octaoxatricyclo[16.7.0.020,24]pentacosane
CID 10995616
(1R,15R,16R,17R,21S,22R)-19,19-dimethyl-16,22-bis(phenylmethoxy)-2,5,8,11,14,18,20-heptaoxatricyclo[13.7.0.017,21]docosane
CID 101198831
(2S)-2-[(4-bromophenyl)methoxy]oxane
CID 68903974
[4-(oxan-2-yloxymethyl)phenyl]-di(propan-2-yl)sulfanium
CID 163530015
(1S,3S,7S,9R)-5,5,11,11-tetramethyl-8-phenylmethoxy-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
CID 14409479

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,8R,8aR)-4,8-dibenzyl-2,2-dimethyl-5,7-bis[[4-(oxan-2-yloxymethyl)phenyl]methyl]-6-phenoxy-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine?
The IUPAC name of (3aS,4S,8R,8aR)-4,8-dibenzyl-2,2-dimethyl-5,7-bis[[4-(oxan-2-yloxymethyl)phenyl]methyl]-6-phenoxy-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine (CID 57130121) is (3aS,4S,8R,8aR)-4,8-dibenzyl-2,2-dimethyl-5,7-bis[[4-(oxan-2-yloxymethyl)phenyl]methyl]-6-phenoxy-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine.
What is the SMILES notation for (3aS,4S,8R,8aR)-4,8-dibenzyl-2,2-dimethyl-5,7-bis[[4-(oxan-2-yloxymethyl)phenyl]methyl]-6-phenoxy-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine?
The canonical SMILES for (3aS,4S,8R,8aR)-4,8-dibenzyl-2,2-dimethyl-5,7-bis[[4-(oxan-2-yloxymethyl)phenyl]methyl]-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(Cc1ccc(COC3CCCCO3)cc1)P(Oc1ccccc1)N(Cc1ccc(COC3CCCCO3)cc1)[C@H]2Cc1ccccc1.
What is the InChIKey of (3aS,4S,8R,8aR)-4,8-dibenzyl-2,2-dimethyl-5,7-bis[[4-(oxan-2-yloxymethyl)phenyl]methyl]-6-phenoxy-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine?
The InChIKey is FCMWRRBNJUMGRL-DPSJKEKQSA-N. The full InChI is InChI=1S/C53H63N2O7P/c1-53(2)60-51-47(34-40-16-6-3-7-17-40)54(36-42-24-28-44(29-25-42)38-58-49-22-12-14-32-56-49)63(62-46-20-10-5-11-21-46)55(48(52(51)61-53)35-41-18-8-4-9-19-41)37-43-26-30-45(31-27-43)39-59-50-23-13-15-33-57-50/h3-11,16-21,24-31,47-52H,12-15,22-23,32-39H2,1-2H3/t47-,48+,49?,50?,51-,52+,63?.
What are the key properties of (3aS,4S,8R,8aR)-4,8-dibenzyl-2,2-dimethyl-5,7-bis[[4-(oxan-2-yloxymethyl)phenyl]methyl]-6-phenoxy-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine?
(3aS,4S,8R,8aR)-4,8-dibenzyl-2,2-dimethyl-5,7-bis[[4-(oxan-2-yloxymethyl)phenyl]methyl]-6-phenoxy-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine has a molecular weight of 871.07 g/mol, XLogP of 11.14, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,8R,8aR)-4,8-dibenzyl-2,2-dimethyl-5,7-bis[[4-(oxan-2-yloxymethyl)phenyl]methyl]-6-phenoxy-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine is sourced from PubChem (CID 57130121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).