(3aR,4S,5S,6S,7R,7aR)-3-benzyl-6,7-dihydroxy-4,5-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one

C28H29NO6 — CID 11260060

IUPAC(3aR,4S,5S,6S,7R,7aR)-3-benzyl-6,7-dihydroxy-4,5-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
SMILESO=C1O[C@@H]2[C@@H]([C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)C(O)[C@H]2O)N1Cc1ccccc1
InChIInChI=1S/C28H29NO6/c30-23-24(31)27(34-18-21-14-8-3-9-15-21)26(33-17-20-12-6-2-7-13-20)22-25(23)35-28(32)29(22)16-19-10-4-1-5-11-19/h1-15,22-27,30-31H,16-18H2/t22-,23+,24?,25+,26-,27-/m0/s1
InChIKeyYYEOQUJBNDSRNZ-QVCVUOQFSA-N
MW475.54 g/mol
LogP3.28
Rot. Bonds8

About (3aR,4S,5S,6S,7R,7aR)-3-benzyl-6,7-dihydroxy-4,5-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one

(3aR,4S,5S,6S,7R,7aR)-3-benzyl-6,7-dihydroxy-4,5-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one (PubChem CID 11260060) has the molecular formula C28H29NO6 and a molecular weight of 475.54 g/mol. Its IUPAC name is (3aR,4S,5S,6S,7R,7aR)-3-benzyl-6,7-dihydroxy-4,5-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name(3aR,4S,5S,6S,7R,7aR)-3-benzyl-6,7-dihydroxy-4,5-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
PubChem CID11260060
Molecular FormulaC28H29NO6
Molecular Weight475.54 g/mol
Exact Mass475.20
IUPAC Name(3aR,4S,5S,6S,7R,7aR)-3-benzyl-6,7-dihydroxy-4,5-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
SMILESO=C1O[C@@H]2[C@@H]([C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)C(O)[C@H]2O)N1Cc1ccccc1
InChIInChI=1S/C28H29NO6/c30-23-24(31)27(34-18-21-14-8-3-9-15-21)26(33-17-20-12-6-2-7-13-20)22-25(23)35-28(32)29(22)16-19-10-4-1-5-11-19/h1-15,22-27,30-31H,16-18H2/t22-,23+,24?,25+,26-,27-/m0/s1
InChIKeyYYEOQUJBNDSRNZ-QVCVUOQFSA-N
XLogP3.28
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.54
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aR,4S,5S,6S,7R,7aR)-3-benzyl-6,7-dihydroxy-4,5-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,5S,6S,7R,7aR)-3-benzyl-6,7-dihydroxy-4,5-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
The IUPAC name of (3aR,4S,5S,6S,7R,7aR)-3-benzyl-6,7-dihydroxy-4,5-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one (CID 11260060) is (3aR,4S,5S,6S,7R,7aR)-3-benzyl-6,7-dihydroxy-4,5-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one.
What is the SMILES notation for (3aR,4S,5S,6S,7R,7aR)-3-benzyl-6,7-dihydroxy-4,5-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
The canonical SMILES for (3aR,4S,5S,6S,7R,7aR)-3-benzyl-6,7-dihydroxy-4,5-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one is O=C1O[C@@H]2[C@@H]([C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)C(O)[C@H]2O)N1Cc1ccccc1.
What is the InChIKey of (3aR,4S,5S,6S,7R,7aR)-3-benzyl-6,7-dihydroxy-4,5-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
The InChIKey is YYEOQUJBNDSRNZ-QVCVUOQFSA-N. The full InChI is InChI=1S/C28H29NO6/c30-23-24(31)27(34-18-21-14-8-3-9-15-21)26(33-17-20-12-6-2-7-13-20)22-25(23)35-28(32)29(22)16-19-10-4-1-5-11-19/h1-15,22-27,30-31H,16-18H2/t22-,23+,24?,25+,26-,27-/m0/s1.
What are the key properties of (3aR,4S,5S,6S,7R,7aR)-3-benzyl-6,7-dihydroxy-4,5-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one?
(3aR,4S,5S,6S,7R,7aR)-3-benzyl-6,7-dihydroxy-4,5-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one has a molecular weight of 475.54 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,5S,6S,7R,7aR)-3-benzyl-6,7-dihydroxy-4,5-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one is sourced from PubChem (CID 11260060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).