(2S,4S)-2-(1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-4-ol

C16H14O4 — CID 11277233

IUPAC(2S,4S)-2-(1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-4-ol
SMILESO[C@H]1C[C@@H](c2ccc3c(c2)OCO3)Oc2ccccc21
InChIInChI=1S/C16H14O4/c17-12-8-15(20-13-4-2-1-3-11(12)13)10-5-6-14-16(7-10)19-9-18-14/h1-7,12,15,17H,8-9H2/t12-,15-/m0/s1
InChIKeyCYLMMNOLWBQRTI-WFASDCNBSA-N
MW270.28 g/mol
LogP2.97
Rot. Bonds1

About (2S,4S)-2-(1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-4-ol

(2S,4S)-2-(1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-4-ol (PubChem CID 11277233) has the molecular formula C16H14O4 and a molecular weight of 270.28 g/mol. Its IUPAC name is (2S,4S)-2-(1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-4-ol.

Molecular Properties

Compound Name(2S,4S)-2-(1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-4-ol
PubChem CID11277233
Molecular FormulaC16H14O4
Molecular Weight270.28 g/mol
Exact Mass270.09
IUPAC Name(2S,4S)-2-(1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-4-ol
SMILESO[C@H]1C[C@@H](c2ccc3c(c2)OCO3)Oc2ccccc21
InChIInChI=1S/C16H14O4/c17-12-8-15(20-13-4-2-1-3-11(12)13)10-5-6-14-16(7-10)19-9-18-14/h1-7,12,15,17H,8-9H2/t12-,15-/m0/s1
InChIKeyCYLMMNOLWBQRTI-WFASDCNBSA-N
XLogP2.97
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-4-ol
CID 72766058
(4R)-2-(1,3-benzodioxol-5-yl)-6-bromo-3,4-dihydro-2H-chromen-4-ol
CID 104951434
(4R)-2-(7-bromo-1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-4-ol
CID 104950227
(2S,4R)-2-phenyl-3,4-dihydro-2H-chromen-4-ol
CID 6923720
2-(3-cyclopropylphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 114715024
(2R,4R)-2-(4-fluorophenyl)-3,4-dihydro-2H-chromen-4-ol
CID 92935775
3-(1,3-benzodioxol-5-yl)-2,3-dihydro-1,4-benzodioxine
CID 57131096
2-(3-methylphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 114714953
(4S)-2-(3-bromo-4-methylphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 105404380
(4S)-2-(3-bromo-4-chlorophenyl)-3,4-dihydro-2H-chromen-4-ol
CID 104949823
2-(3-fluoro-4-methylphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 114715039
(4R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydro-2H-chromen-4-amine
CID 104946217

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-(1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-4-ol?
The IUPAC name of (2S,4S)-2-(1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-4-ol (CID 11277233) is (2S,4S)-2-(1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-4-ol.
What is the SMILES notation for (2S,4S)-2-(1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-4-ol?
The canonical SMILES for (2S,4S)-2-(1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-4-ol is O[C@H]1C[C@@H](c2ccc3c(c2)OCO3)Oc2ccccc21.
What is the InChIKey of (2S,4S)-2-(1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-4-ol?
The InChIKey is CYLMMNOLWBQRTI-WFASDCNBSA-N. The full InChI is InChI=1S/C16H14O4/c17-12-8-15(20-13-4-2-1-3-11(12)13)10-5-6-14-16(7-10)19-9-18-14/h1-7,12,15,17H,8-9H2/t12-,15-/m0/s1.
What are the key properties of (2S,4S)-2-(1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-4-ol?
(2S,4S)-2-(1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-4-ol has a molecular weight of 270.28 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-(1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-4-ol is sourced from PubChem (CID 11277233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).