1-[(4S,5R,6R)-4-(1,3-benzodioxol-5-yl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone

C18H19NO5 — CID 92524791

IUPAC1-[(4S,5R,6R)-4-(1,3-benzodioxol-5-yl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone
SMILESCC(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)c2c(noc2C)C[C@@]1(C)O
InChIInChI=1S/C18H19NO5/c1-9(20)17-16(11-4-5-13-14(6-11)23-8-22-13)15-10(2)24-19-12(15)7-18(17,3)21/h4-6,16-17,21H,7-8H2,1-3H3/t16-,17+,18+/m0/s1
InChIKeyCIASOHIRSOCWGF-RCCFBDPRSA-N
MW329.35 g/mol
LogP2.36
Rot. Bonds2

About 1-[(4S,5R,6R)-4-(1,3-benzodioxol-5-yl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone

1-[(4S,5R,6R)-4-(1,3-benzodioxol-5-yl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone (PubChem CID 92524791) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is 1-[(4S,5R,6R)-4-(1,3-benzodioxol-5-yl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[(4S,5R,6R)-4-(1,3-benzodioxol-5-yl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone
PubChem CID92524791
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Name1-[(4S,5R,6R)-4-(1,3-benzodioxol-5-yl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone
SMILESCC(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)c2c(noc2C)C[C@@]1(C)O
InChIInChI=1S/C18H19NO5/c1-9(20)17-16(11-4-5-13-14(6-11)23-8-22-13)15-10(2)24-19-12(15)7-18(17,3)21/h4-6,16-17,21H,7-8H2,1-3H3/t16-,17+,18+/m0/s1
InChIKeyCIASOHIRSOCWGF-RCCFBDPRSA-N
XLogP2.36
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(4S,5R,6R)-4-(1,3-benzodioxol-5-yl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5R,6R)-4-(1,3-benzodioxol-5-yl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone?
The IUPAC name of 1-[(4S,5R,6R)-4-(1,3-benzodioxol-5-yl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone (CID 92524791) is 1-[(4S,5R,6R)-4-(1,3-benzodioxol-5-yl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone.
What is the SMILES notation for 1-[(4S,5R,6R)-4-(1,3-benzodioxol-5-yl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone?
The canonical SMILES for 1-[(4S,5R,6R)-4-(1,3-benzodioxol-5-yl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone is CC(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)c2c(noc2C)C[C@@]1(C)O.
What is the InChIKey of 1-[(4S,5R,6R)-4-(1,3-benzodioxol-5-yl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone?
The InChIKey is CIASOHIRSOCWGF-RCCFBDPRSA-N. The full InChI is InChI=1S/C18H19NO5/c1-9(20)17-16(11-4-5-13-14(6-11)23-8-22-13)15-10(2)24-19-12(15)7-18(17,3)21/h4-6,16-17,21H,7-8H2,1-3H3/t16-,17+,18+/m0/s1.
What are the key properties of 1-[(4S,5R,6R)-4-(1,3-benzodioxol-5-yl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone?
1-[(4S,5R,6R)-4-(1,3-benzodioxol-5-yl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone has a molecular weight of 329.35 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5R,6R)-4-(1,3-benzodioxol-5-yl)-6-hydroxy-3,6-dimethyl-5,7-dihydro-4H-2,1-benzoxazol-5-yl]ethanone is sourced from PubChem (CID 92524791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).