(2R,3S)-2-(1,3-benzodioxol-5-yl)-7-methoxy-3,4-dihydro-2H-chromen-3-ol

C17H16O5 — CID 163024349

IUPAC(2R,3S)-2-(1,3-benzodioxol-5-yl)-7-methoxy-3,4-dihydro-2H-chromen-3-ol
SMILESCOc1ccc2c(c1)O[C@H](c1ccc3c(c1)OCO3)[C@@H](O)C2
InChIInChI=1S/C17H16O5/c1-19-12-4-2-10-6-13(18)17(22-15(10)8-12)11-3-5-14-16(7-11)21-9-20-14/h2-5,7-8,13,17-18H,6,9H2,1H3/t13-,17+/m0/s1
InChIKeyAZZPFHOMXVQGOU-SUMWQHHRSA-N
MW300.31 g/mol
LogP2.46
Rot. Bonds2

About (2R,3S)-2-(1,3-benzodioxol-5-yl)-7-methoxy-3,4-dihydro-2H-chromen-3-ol

(2R,3S)-2-(1,3-benzodioxol-5-yl)-7-methoxy-3,4-dihydro-2H-chromen-3-ol (PubChem CID 163024349) has the molecular formula C17H16O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is (2R,3S)-2-(1,3-benzodioxol-5-yl)-7-methoxy-3,4-dihydro-2H-chromen-3-ol.

Molecular Properties

Compound Name(2R,3S)-2-(1,3-benzodioxol-5-yl)-7-methoxy-3,4-dihydro-2H-chromen-3-ol
PubChem CID163024349
Molecular FormulaC17H16O5
Molecular Weight300.31 g/mol
Exact Mass300.10
IUPAC Name(2R,3S)-2-(1,3-benzodioxol-5-yl)-7-methoxy-3,4-dihydro-2H-chromen-3-ol
SMILESCOc1ccc2c(c1)O[C@H](c1ccc3c(c1)OCO3)[C@@H](O)C2
InChIInChI=1S/C17H16O5/c1-19-12-4-2-10-6-13(18)17(22-15(10)8-12)11-3-5-14-16(7-11)21-9-20-14/h2-5,7-8,13,17-18H,6,9H2,1H3/t13-,17+/m0/s1
InChIKeyAZZPFHOMXVQGOU-SUMWQHHRSA-N
XLogP2.46
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3S)-2-(1,3-benzodioxol-5-yl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-ol
CID 86311085
(2S,3S)-2-(3-hydroxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-3-ol
CID 141421484
[2-(1,3-benzodioxol-5-yl)-7-hydroxy-3,4-dihydro-2H-chromen-3-yl] acetate
CID 171115290
[(2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-3-yl] acetate
CID 23241616
1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-2,3-dihydro-1H-isoindole
CID 15859200
(2S)-6-methoxy-2,3-dihydro-1-benzofuran-2-carboxylic acid
CID 10686807
(3R)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-ol
CID 102352404
methyl (2S)-6-methoxy-2,3-dihydro-1-benzofuran-2-carboxylate
CID 10703555
5-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-4,5-dihydro-1,3-oxazole
CID 57413607
(2S)-2-(1,3-benzodioxol-5-yl)-5,7-dimethoxy-2,3-dihydrochromen-4-one
CID 10336604
[(2S)-2-(1,3-benzodioxol-5-yl)-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl] N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 126480114
[(2R,3S)-7-acetyloxy-2-(4-acetyloxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate
CID 162892908

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(1,3-benzodioxol-5-yl)-7-methoxy-3,4-dihydro-2H-chromen-3-ol?
The IUPAC name of (2R,3S)-2-(1,3-benzodioxol-5-yl)-7-methoxy-3,4-dihydro-2H-chromen-3-ol (CID 163024349) is (2R,3S)-2-(1,3-benzodioxol-5-yl)-7-methoxy-3,4-dihydro-2H-chromen-3-ol.
What is the SMILES notation for (2R,3S)-2-(1,3-benzodioxol-5-yl)-7-methoxy-3,4-dihydro-2H-chromen-3-ol?
The canonical SMILES for (2R,3S)-2-(1,3-benzodioxol-5-yl)-7-methoxy-3,4-dihydro-2H-chromen-3-ol is COc1ccc2c(c1)O[C@H](c1ccc3c(c1)OCO3)[C@@H](O)C2.
What is the InChIKey of (2R,3S)-2-(1,3-benzodioxol-5-yl)-7-methoxy-3,4-dihydro-2H-chromen-3-ol?
The InChIKey is AZZPFHOMXVQGOU-SUMWQHHRSA-N. The full InChI is InChI=1S/C17H16O5/c1-19-12-4-2-10-6-13(18)17(22-15(10)8-12)11-3-5-14-16(7-11)21-9-20-14/h2-5,7-8,13,17-18H,6,9H2,1H3/t13-,17+/m0/s1.
What are the key properties of (2R,3S)-2-(1,3-benzodioxol-5-yl)-7-methoxy-3,4-dihydro-2H-chromen-3-ol?
(2R,3S)-2-(1,3-benzodioxol-5-yl)-7-methoxy-3,4-dihydro-2H-chromen-3-ol has a molecular weight of 300.31 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(1,3-benzodioxol-5-yl)-7-methoxy-3,4-dihydro-2H-chromen-3-ol is sourced from PubChem (CID 163024349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).