(3aS,4S,5R,6S,7aS)-5-methyl-2-oxo-4-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-6-carboxylic acid

C16H19NO5 — CID 90292250

IUPAC(3aS,4S,5R,6S,7aS)-5-methyl-2-oxo-4-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-6-carboxylic acid
SMILESC[C@H]1[C@H](OCc2ccccc2)[C@H]2NC(=O)O[C@H]2C[C@@H]1C(=O)O
InChIInChI=1S/C16H19NO5/c1-9-11(15(18)19)7-12-13(17-16(20)22-12)14(9)21-8-10-5-3-2-4-6-10/h2-6,9,11-14H,7-8H2,1H3,(H,17,20)(H,18,19)/t9-,11+,12+,13+,14+/m1/s1
InChIKeyVSDJXSXHQULNMQ-QJPDTAOJSA-N
MW305.33 g/mol
LogP1.79
Rot. Bonds4

About (3aS,4S,5R,6S,7aS)-5-methyl-2-oxo-4-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-6-carboxylic acid

(3aS,4S,5R,6S,7aS)-5-methyl-2-oxo-4-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-6-carboxylic acid (PubChem CID 90292250) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is (3aS,4S,5R,6S,7aS)-5-methyl-2-oxo-4-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name(3aS,4S,5R,6S,7aS)-5-methyl-2-oxo-4-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-6-carboxylic acid
PubChem CID90292250
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name(3aS,4S,5R,6S,7aS)-5-methyl-2-oxo-4-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-6-carboxylic acid
SMILESC[C@H]1[C@H](OCc2ccccc2)[C@H]2NC(=O)O[C@H]2C[C@@H]1C(=O)O
InChIInChI=1S/C16H19NO5/c1-9-11(15(18)19)7-12-13(17-16(20)22-12)14(9)21-8-10-5-3-2-4-6-10/h2-6,9,11-14H,7-8H2,1H3,(H,17,20)(H,18,19)/t9-,11+,12+,13+,14+/m1/s1
InChIKeyVSDJXSXHQULNMQ-QJPDTAOJSA-N
XLogP1.79
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aS,4S,5R,6S,7aS)-5-methyl-2-oxo-4-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,5R,6S,7aS)-5-methyl-2-oxo-4-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of (3aS,4S,5R,6S,7aS)-5-methyl-2-oxo-4-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-6-carboxylic acid (CID 90292250) is (3aS,4S,5R,6S,7aS)-5-methyl-2-oxo-4-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for (3aS,4S,5R,6S,7aS)-5-methyl-2-oxo-4-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for (3aS,4S,5R,6S,7aS)-5-methyl-2-oxo-4-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-6-carboxylic acid is C[C@H]1[C@H](OCc2ccccc2)[C@H]2NC(=O)O[C@H]2C[C@@H]1C(=O)O.
What is the InChIKey of (3aS,4S,5R,6S,7aS)-5-methyl-2-oxo-4-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is VSDJXSXHQULNMQ-QJPDTAOJSA-N. The full InChI is InChI=1S/C16H19NO5/c1-9-11(15(18)19)7-12-13(17-16(20)22-12)14(9)21-8-10-5-3-2-4-6-10/h2-6,9,11-14H,7-8H2,1H3,(H,17,20)(H,18,19)/t9-,11+,12+,13+,14+/m1/s1.
What are the key properties of (3aS,4S,5R,6S,7aS)-5-methyl-2-oxo-4-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-6-carboxylic acid?
(3aS,4S,5R,6S,7aS)-5-methyl-2-oxo-4-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 305.33 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5R,6S,7aS)-5-methyl-2-oxo-4-phenylmethoxy-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 90292250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).