2-(4-hydroxy-3-methoxyphenyl)-3,4,4a,8a-tetrahydro-2H-chromene-3,4,5,7-tetrol

C16H18O7 — CID 57459454

IUPAC2-(4-hydroxy-3-methoxyphenyl)-3,4,4a,8a-tetrahydro-2H-chromene-3,4,5,7-tetrol
SMILESCOc1cc(C2OC3C=C(O)C=C(O)C3C(O)C2O)ccc1O
InChIInChI=1S/C16H18O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,12-21H,1H3
InChIKeyZZNPEGJLMUWYNN-UHFFFAOYSA-N
MW322.31 g/mol
LogP1.08
Rot. Bonds2

About 2-(4-hydroxy-3-methoxyphenyl)-3,4,4a,8a-tetrahydro-2H-chromene-3,4,5,7-tetrol

2-(4-hydroxy-3-methoxyphenyl)-3,4,4a,8a-tetrahydro-2H-chromene-3,4,5,7-tetrol (PubChem CID 57459454) has the molecular formula C16H18O7 and a molecular weight of 322.31 g/mol. Its IUPAC name is 2-(4-hydroxy-3-methoxyphenyl)-3,4,4a,8a-tetrahydro-2H-chromene-3,4,5,7-tetrol.

Molecular Properties

Compound Name2-(4-hydroxy-3-methoxyphenyl)-3,4,4a,8a-tetrahydro-2H-chromene-3,4,5,7-tetrol
PubChem CID57459454
Molecular FormulaC16H18O7
Molecular Weight322.31 g/mol
Exact Mass322.11
IUPAC Name2-(4-hydroxy-3-methoxyphenyl)-3,4,4a,8a-tetrahydro-2H-chromene-3,4,5,7-tetrol
SMILESCOc1cc(C2OC3C=C(O)C=C(O)C3C(O)C2O)ccc1O
InChIInChI=1S/C16H18O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,12-21H,1H3
InChIKeyZZNPEGJLMUWYNN-UHFFFAOYSA-N
XLogP1.08
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 51.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 2-(4-hydroxy-3-methoxyphenyl)-3,4,4a,8a-tetrahydro-2H-chromene-3,4,5,7-tetrol with MolForge

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Related Compounds

3,4-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3,4,4a,8,8a-hexahydrochromene-5,7-dione
CID 123589995
(3aS,6aS)-1,4-bis(4-hydroxy-3-methoxyphenyl)-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-3,6-dione
CID 101432518
3-(4-hydroxy-3-methoxyphenyl)oxirane-2-carboxylic acid
CID 131832014
4-[(2S,3S,4R,5S)-5-(4-hydroxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol
CID 163003103
(2R,3R,4aR,6R,7S,8S,8aR)-2-(4-hydroxy-3-methoxyphenyl)-3,6-bis(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol
CID 162884808
3-(4-hydroxy-3-methoxyphenyl)-2,6-bis(hydroxymethyl)-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxine-7,8-diol
CID 163080512
4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-4-yl)-2-methoxyphenol
CID 19009448
(3R,3aR,4S,6R,6aS)-3,6-bis(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-4-ol
CID 11749148
4-[(3S,3aS,6R,6aR)-6-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol
CID 51666253
(2R,3S,4R,5S)-2,5-bis(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-3-ol
CID 51723028
(2R,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2,5-bis(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101497659
(2R,3R,4S,5S,6R)-2-[4-[(3R,3aR,6R,6aR)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162958759

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-3-methoxyphenyl)-3,4,4a,8a-tetrahydro-2H-chromene-3,4,5,7-tetrol?
The IUPAC name of 2-(4-hydroxy-3-methoxyphenyl)-3,4,4a,8a-tetrahydro-2H-chromene-3,4,5,7-tetrol (CID 57459454) is 2-(4-hydroxy-3-methoxyphenyl)-3,4,4a,8a-tetrahydro-2H-chromene-3,4,5,7-tetrol.
What is the SMILES notation for 2-(4-hydroxy-3-methoxyphenyl)-3,4,4a,8a-tetrahydro-2H-chromene-3,4,5,7-tetrol?
The canonical SMILES for 2-(4-hydroxy-3-methoxyphenyl)-3,4,4a,8a-tetrahydro-2H-chromene-3,4,5,7-tetrol is COc1cc(C2OC3C=C(O)C=C(O)C3C(O)C2O)ccc1O.
What is the InChIKey of 2-(4-hydroxy-3-methoxyphenyl)-3,4,4a,8a-tetrahydro-2H-chromene-3,4,5,7-tetrol?
The InChIKey is ZZNPEGJLMUWYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,12-21H,1H3.
What are the key properties of 2-(4-hydroxy-3-methoxyphenyl)-3,4,4a,8a-tetrahydro-2H-chromene-3,4,5,7-tetrol?
2-(4-hydroxy-3-methoxyphenyl)-3,4,4a,8a-tetrahydro-2H-chromene-3,4,5,7-tetrol has a molecular weight of 322.31 g/mol, XLogP of 1.08, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-3-methoxyphenyl)-3,4,4a,8a-tetrahydro-2H-chromene-3,4,5,7-tetrol is sourced from PubChem (CID 57459454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).