(3aS,4S,5R,6R,7S,7aR)-1-methyl-4,5,6-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazol-7-ol

C29H33NO5 — CID 54378984

IUPAC(3aS,4S,5R,6R,7S,7aR)-1-methyl-4,5,6-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazol-7-ol
SMILESCN1OC[C@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](O)[C@@H]21
InChIInChI=1S/C29H33NO5/c1-30-25-24(20-35-30)27(32-17-21-11-5-2-6-12-21)29(34-19-23-15-9-4-10-16-23)28(26(25)31)33-18-22-13-7-3-8-14-22/h2-16,24-29,31H,17-20H2,1H3/t24-,25-,26+,27+,28-,29-/m1/s1
InChIKeyUYPDIDDXRCSRAT-SDPIAUFMSA-N
MW475.59 g/mol
LogP3.98
Rot. Bonds9

About (3aS,4S,5R,6R,7S,7aR)-1-methyl-4,5,6-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazol-7-ol

(3aS,4S,5R,6R,7S,7aR)-1-methyl-4,5,6-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazol-7-ol (PubChem CID 54378984) has the molecular formula C29H33NO5 and a molecular weight of 475.59 g/mol. Its IUPAC name is (3aS,4S,5R,6R,7S,7aR)-1-methyl-4,5,6-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazol-7-ol.

Molecular Properties

Compound Name(3aS,4S,5R,6R,7S,7aR)-1-methyl-4,5,6-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazol-7-ol
PubChem CID54378984
Molecular FormulaC29H33NO5
Molecular Weight475.59 g/mol
Exact Mass475.24
IUPAC Name(3aS,4S,5R,6R,7S,7aR)-1-methyl-4,5,6-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazol-7-ol
SMILESCN1OC[C@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](O)[C@@H]21
InChIInChI=1S/C29H33NO5/c1-30-25-24(20-35-30)27(32-17-21-11-5-2-6-12-21)29(34-19-23-15-9-4-10-16-23)28(26(25)31)33-18-22-13-7-3-8-14-22/h2-16,24-29,31H,17-20H2,1H3/t24-,25-,26+,27+,28-,29-/m1/s1
InChIKeyUYPDIDDXRCSRAT-SDPIAUFMSA-N
XLogP3.98
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS,4S,5R,6R,7S,7aR)-1-methyl-4,5,6-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazol-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,5R,6R,7S,7aR)-1-methyl-4,5,6-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazol-7-ol?
The IUPAC name of (3aS,4S,5R,6R,7S,7aR)-1-methyl-4,5,6-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazol-7-ol (CID 54378984) is (3aS,4S,5R,6R,7S,7aR)-1-methyl-4,5,6-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazol-7-ol.
What is the SMILES notation for (3aS,4S,5R,6R,7S,7aR)-1-methyl-4,5,6-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazol-7-ol?
The canonical SMILES for (3aS,4S,5R,6R,7S,7aR)-1-methyl-4,5,6-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazol-7-ol is CN1OC[C@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](O)[C@@H]21.
What is the InChIKey of (3aS,4S,5R,6R,7S,7aR)-1-methyl-4,5,6-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazol-7-ol?
The InChIKey is UYPDIDDXRCSRAT-SDPIAUFMSA-N. The full InChI is InChI=1S/C29H33NO5/c1-30-25-24(20-35-30)27(32-17-21-11-5-2-6-12-21)29(34-19-23-15-9-4-10-16-23)28(26(25)31)33-18-22-13-7-3-8-14-22/h2-16,24-29,31H,17-20H2,1H3/t24-,25-,26+,27+,28-,29-/m1/s1.
What are the key properties of (3aS,4S,5R,6R,7S,7aR)-1-methyl-4,5,6-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazol-7-ol?
(3aS,4S,5R,6R,7S,7aR)-1-methyl-4,5,6-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazol-7-ol has a molecular weight of 475.59 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5R,6R,7S,7aR)-1-methyl-4,5,6-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-3H-2,1-benzoxazol-7-ol is sourced from PubChem (CID 54378984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).