(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(S)-hydroxy-(4-nitrophenyl)methyl]oxolan-2-one

C19H17NO7 — CID 50907508

IUPAC(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(S)-hydroxy-(4-nitrophenyl)methyl]oxolan-2-one
SMILESO=C1OC[C@H](Cc2ccc3c(c2)OCO3)[C@H]1[C@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H17NO7/c21-18(12-2-4-14(5-3-12)20(23)24)17-13(9-25-19(17)22)7-11-1-6-15-16(8-11)27-10-26-15/h1-6,8,13,17-18,21H,7,9-10H2/t13-,17-,18+/m0/s1
InChIKeySOALSOCFLGLPKW-DOPJRALCSA-N
MW371.35 g/mol
LogP2.39
Rot. Bonds5

About (3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(S)-hydroxy-(4-nitrophenyl)methyl]oxolan-2-one

(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(S)-hydroxy-(4-nitrophenyl)methyl]oxolan-2-one (PubChem CID 50907508) has the molecular formula C19H17NO7 and a molecular weight of 371.35 g/mol. Its IUPAC name is (3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(S)-hydroxy-(4-nitrophenyl)methyl]oxolan-2-one.

Molecular Properties

Compound Name(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(S)-hydroxy-(4-nitrophenyl)methyl]oxolan-2-one
PubChem CID50907508
Molecular FormulaC19H17NO7
Molecular Weight371.35 g/mol
Exact Mass371.10
IUPAC Name(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(S)-hydroxy-(4-nitrophenyl)methyl]oxolan-2-one
SMILESO=C1OC[C@H](Cc2ccc3c(c2)OCO3)[C@H]1[C@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H17NO7/c21-18(12-2-4-14(5-3-12)20(23)24)17-13(9-25-19(17)22)7-11-1-6-15-16(8-11)27-10-26-15/h1-6,8,13,17-18,21H,7,9-10H2/t13-,17-,18+/m0/s1
InChIKeySOALSOCFLGLPKW-DOPJRALCSA-N
XLogP2.39
TPSA108.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(S)-hydroxy-(4-nitrophenyl)methyl]oxolan-2-one?
The IUPAC name of (3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(S)-hydroxy-(4-nitrophenyl)methyl]oxolan-2-one (CID 50907508) is (3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(S)-hydroxy-(4-nitrophenyl)methyl]oxolan-2-one.
What is the SMILES notation for (3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(S)-hydroxy-(4-nitrophenyl)methyl]oxolan-2-one?
The canonical SMILES for (3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(S)-hydroxy-(4-nitrophenyl)methyl]oxolan-2-one is O=C1OC[C@H](Cc2ccc3c(c2)OCO3)[C@H]1[C@H](O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(S)-hydroxy-(4-nitrophenyl)methyl]oxolan-2-one?
The InChIKey is SOALSOCFLGLPKW-DOPJRALCSA-N. The full InChI is InChI=1S/C19H17NO7/c21-18(12-2-4-14(5-3-12)20(23)24)17-13(9-25-19(17)22)7-11-1-6-15-16(8-11)27-10-26-15/h1-6,8,13,17-18,21H,7,9-10H2/t13-,17-,18+/m0/s1.
What are the key properties of (3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(S)-hydroxy-(4-nitrophenyl)methyl]oxolan-2-one?
(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(S)-hydroxy-(4-nitrophenyl)methyl]oxolan-2-one has a molecular weight of 371.35 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(S)-hydroxy-(4-nitrophenyl)methyl]oxolan-2-one is sourced from PubChem (CID 50907508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).