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

C18H18O6 — CID 86311085

IUPAC(2S,3S)-2-(1,3-benzodioxol-5-yl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-ol
SMILESCOc1cc(OC)c2c(c1)O[C@@H](c1ccc3c(c1)OCO3)[C@@H](O)C2
InChIInChI=1S/C18H18O6/c1-20-11-6-15(21-2)12-8-13(19)18(24-16(12)7-11)10-3-4-14-17(5-10)23-9-22-14/h3-7,13,18-19H,8-9H2,1-2H3/t13-,18-/m0/s1
InChIKeyMMKQEVQTCAAXTI-UGSOOPFHSA-N
MW330.34 g/mol
LogP2.47
Rot. Bonds3

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

(2S,3S)-2-(1,3-benzodioxol-5-yl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-ol (PubChem CID 86311085) has the molecular formula C18H18O6 and a molecular weight of 330.34 g/mol. Its IUPAC name is (2S,3S)-2-(1,3-benzodioxol-5-yl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-ol.

Molecular Properties

Compound Name(2S,3S)-2-(1,3-benzodioxol-5-yl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-ol
PubChem CID86311085
Molecular FormulaC18H18O6
Molecular Weight330.34 g/mol
Exact Mass330.11
IUPAC Name(2S,3S)-2-(1,3-benzodioxol-5-yl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-ol
SMILESCOc1cc(OC)c2c(c1)O[C@@H](c1ccc3c(c1)OCO3)[C@@H](O)C2
InChIInChI=1S/C18H18O6/c1-20-11-6-15(21-2)12-8-13(19)18(24-16(12)7-11)10-3-4-14-17(5-10)23-9-22-14/h3-7,13,18-19H,8-9H2,1-2H3/t13-,18-/m0/s1
InChIKeyMMKQEVQTCAAXTI-UGSOOPFHSA-N
XLogP2.47
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-ol
CID 102352404
(2R,3S)-2-(1,3-benzodioxol-5-yl)-7-methoxy-3,4-dihydro-2H-chromen-3-ol
CID 163024349
2-[2-hydroxy-4-(3-hydroxy-5,7-dimethoxy-3,4-dihydro-2H-chromen-2-yl)phenoxy]acetic acid
CID 78056008
2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3-methyl-3,4-dihydro-2H-chromene
CID 22094936
(2S)-2-(1,3-benzodioxol-5-yl)-5,7-dimethoxy-2,3-dihydrochromen-4-one
CID 10336604
[(2R,3R)-5,7-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate
CID 102092506
5-[(6R)-6-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol
CID 163187665
5-[(3S,3aR,6R,6aR)-6-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol
CID 101389128
4-[(2S,3S,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol
CID 122389430
4-[(2S,3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol
CID 102260959
4-[(3R,3aS,6R,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenol
CID 70695728
1-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethoxyphenyl)propan-2-one
CID 46830515

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(1,3-benzodioxol-5-yl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-ol?
The IUPAC name of (2S,3S)-2-(1,3-benzodioxol-5-yl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-ol (CID 86311085) is (2S,3S)-2-(1,3-benzodioxol-5-yl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-ol.
What is the SMILES notation for (2S,3S)-2-(1,3-benzodioxol-5-yl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-ol?
The canonical SMILES for (2S,3S)-2-(1,3-benzodioxol-5-yl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-ol is COc1cc(OC)c2c(c1)O[C@@H](c1ccc3c(c1)OCO3)[C@@H](O)C2.
What is the InChIKey of (2S,3S)-2-(1,3-benzodioxol-5-yl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-ol?
The InChIKey is MMKQEVQTCAAXTI-UGSOOPFHSA-N. The full InChI is InChI=1S/C18H18O6/c1-20-11-6-15(21-2)12-8-13(19)18(24-16(12)7-11)10-3-4-14-17(5-10)23-9-22-14/h3-7,13,18-19H,8-9H2,1-2H3/t13-,18-/m0/s1.
What are the key properties of (2S,3S)-2-(1,3-benzodioxol-5-yl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-ol?
(2S,3S)-2-(1,3-benzodioxol-5-yl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-ol has a molecular weight of 330.34 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(1,3-benzodioxol-5-yl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-ol is sourced from PubChem (CID 86311085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).