(5aR,6R,7S,8S,9R)-6,7,8,9-tetrabenzyl-3,4,5,6,7,8,9,9a-octahydro-2H-benzo[b]oxepin-5a-ol

C38H42O2 — CID 101082629

IUPAC(5aR,6R,7S,8S,9R)-6,7,8,9-tetrabenzyl-3,4,5,6,7,8,9,9a-octahydro-2H-benzo[b]oxepin-5a-ol
SMILESO[C@@]12CCCCOC1[C@H](Cc1ccccc1)[C@@H](Cc1ccccc1)[C@H](Cc1ccccc1)[C@H]2Cc1ccccc1
InChIInChI=1S/C38H42O2/c39-38-23-13-14-24-40-37(38)35(27-31-19-9-3-10-20-31)33(25-29-15-5-1-6-16-29)34(26-30-17-7-2-8-18-30)36(38)28-32-21-11-4-12-22-32/h1-12,15-22,33-37,39H,13-14,23-28H2/t33-,34-,35+,36+,37?,38+/m0/s1
InChIKeyVGOJHMNXWWFYMS-UADYPDNCSA-N
MW530.75 g/mol
LogP7.74
Rot. Bonds8

About (5aR,6R,7S,8S,9R)-6,7,8,9-tetrabenzyl-3,4,5,6,7,8,9,9a-octahydro-2H-benzo[b]oxepin-5a-ol

(5aR,6R,7S,8S,9R)-6,7,8,9-tetrabenzyl-3,4,5,6,7,8,9,9a-octahydro-2H-benzo[b]oxepin-5a-ol (PubChem CID 101082629) has the molecular formula C38H42O2 and a molecular weight of 530.75 g/mol. Its IUPAC name is (5aR,6R,7S,8S,9R)-6,7,8,9-tetrabenzyl-3,4,5,6,7,8,9,9a-octahydro-2H-benzo[b]oxepin-5a-ol.

Molecular Properties

Compound Name(5aR,6R,7S,8S,9R)-6,7,8,9-tetrabenzyl-3,4,5,6,7,8,9,9a-octahydro-2H-benzo[b]oxepin-5a-ol
PubChem CID101082629
Molecular FormulaC38H42O2
Molecular Weight530.75 g/mol
Exact Mass530.32
IUPAC Name(5aR,6R,7S,8S,9R)-6,7,8,9-tetrabenzyl-3,4,5,6,7,8,9,9a-octahydro-2H-benzo[b]oxepin-5a-ol
SMILESO[C@@]12CCCCOC1[C@H](Cc1ccccc1)[C@@H](Cc1ccccc1)[C@H](Cc1ccccc1)[C@H]2Cc1ccccc1
InChIInChI=1S/C38H42O2/c39-38-23-13-14-24-40-37(38)35(27-31-19-9-3-10-20-31)33(25-29-15-5-1-6-16-29)34(26-30-17-7-2-8-18-30)36(38)28-32-21-11-4-12-22-32/h1-12,15-22,33-37,39H,13-14,23-28H2/t33-,34-,35+,36+,37?,38+/m0/s1
InChIKeyVGOJHMNXWWFYMS-UADYPDNCSA-N
XLogP7.74
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.75
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (5aR,6R,7S,8S,9R)-6,7,8,9-tetrabenzyl-3,4,5,6,7,8,9,9a-octahydro-2H-benzo[b]oxepin-5a-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5aR,6R,7S,8S,9R)-6,7,8,9-tetrabenzyl-3,4,5,6,7,8,9,9a-octahydro-2H-benzo[b]oxepin-5a-ol?
The IUPAC name of (5aR,6R,7S,8S,9R)-6,7,8,9-tetrabenzyl-3,4,5,6,7,8,9,9a-octahydro-2H-benzo[b]oxepin-5a-ol (CID 101082629) is (5aR,6R,7S,8S,9R)-6,7,8,9-tetrabenzyl-3,4,5,6,7,8,9,9a-octahydro-2H-benzo[b]oxepin-5a-ol.
What is the SMILES notation for (5aR,6R,7S,8S,9R)-6,7,8,9-tetrabenzyl-3,4,5,6,7,8,9,9a-octahydro-2H-benzo[b]oxepin-5a-ol?
The canonical SMILES for (5aR,6R,7S,8S,9R)-6,7,8,9-tetrabenzyl-3,4,5,6,7,8,9,9a-octahydro-2H-benzo[b]oxepin-5a-ol is O[C@@]12CCCCOC1[C@H](Cc1ccccc1)[C@@H](Cc1ccccc1)[C@H](Cc1ccccc1)[C@H]2Cc1ccccc1.
What is the InChIKey of (5aR,6R,7S,8S,9R)-6,7,8,9-tetrabenzyl-3,4,5,6,7,8,9,9a-octahydro-2H-benzo[b]oxepin-5a-ol?
The InChIKey is VGOJHMNXWWFYMS-UADYPDNCSA-N. The full InChI is InChI=1S/C38H42O2/c39-38-23-13-14-24-40-37(38)35(27-31-19-9-3-10-20-31)33(25-29-15-5-1-6-16-29)34(26-30-17-7-2-8-18-30)36(38)28-32-21-11-4-12-22-32/h1-12,15-22,33-37,39H,13-14,23-28H2/t33-,34-,35+,36+,37?,38+/m0/s1.
What are the key properties of (5aR,6R,7S,8S,9R)-6,7,8,9-tetrabenzyl-3,4,5,6,7,8,9,9a-octahydro-2H-benzo[b]oxepin-5a-ol?
(5aR,6R,7S,8S,9R)-6,7,8,9-tetrabenzyl-3,4,5,6,7,8,9,9a-octahydro-2H-benzo[b]oxepin-5a-ol has a molecular weight of 530.75 g/mol, XLogP of 7.74, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,7S,8S,9R)-6,7,8,9-tetrabenzyl-3,4,5,6,7,8,9,9a-octahydro-2H-benzo[b]oxepin-5a-ol is sourced from PubChem (CID 101082629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).