(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8,11-triol

C24H22O6 — CID 162926206

IUPAC(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8,11-triol
SMILESCOc1cc([C@H]2Oc3cc(O)c4c(c3C[C@@H]2O)CCc2cc(O)ccc2-4)ccc1O
InChIInChI=1S/C24H22O6/c1-29-22-9-13(3-7-18(22)26)24-20(28)10-17-16-5-2-12-8-14(25)4-6-15(12)23(16)19(27)11-21(17)30-24/h3-4,6-9,11,20,24-28H,2,5,10H2,1H3/t20-,24+/m0/s1
InChIKeyUSMHVDBYUBRDAM-GBXCKJPGSA-N
MW406.43 g/mol
LogP3.61
Rot. Bonds2

About (2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8,11-triol

(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8,11-triol (PubChem CID 162926206) has the molecular formula C24H22O6 and a molecular weight of 406.43 g/mol. Its IUPAC name is (2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8,11-triol.

Molecular Properties

Compound Name(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8,11-triol
PubChem CID162926206
Molecular FormulaC24H22O6
Molecular Weight406.43 g/mol
Exact Mass406.14
IUPAC Name(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8,11-triol
SMILESCOc1cc([C@H]2Oc3cc(O)c4c(c3C[C@@H]2O)CCc2cc(O)ccc2-4)ccc1O
InChIInChI=1S/C24H22O6/c1-29-22-9-13(3-7-18(22)26)24-20(28)10-17-16-5-2-12-8-14(25)4-6-15(12)23(16)19(27)11-21(17)30-24/h3-4,6-9,11,20,24-28H,2,5,10H2,1H3/t20-,24+/m0/s1
InChIKeyUSMHVDBYUBRDAM-GBXCKJPGSA-N
XLogP3.61
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3S)-11-(2-hydroxyethoxy)-2-(4-hydroxy-3-methoxyphenyl)-3-(methylaminomethoxy)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-8-ol
CID 162985123
(2R,3R,5R)-11-(2-hydroxyethoxy)-2-(4-hydroxy-3-methoxyphenyl)-5-pentyl-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol
CID 163095831
(2R,3R,5S)-5-[[1-(1,2-dihydroimidazol-3-yl)cyclopentyl]methyl]-2-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol
CID 163176766
[3,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-chromen-5-yl] hydrogen sulfate
CID 78119649
5-(4-hydroxy-3-methoxyphenyl)-11,11-dioxo-6,10,12-trioxa-11λ6-thiatricyclo[7.3.1.02,7]trideca-1(13),2(7),8-trien-4-ol
CID 123441304
methyl 8-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4-carboxylate
CID 162914300
11-(2-hydroxyethoxy)-2-(4-hydroxy-3-methoxyphenyl)-5-[2-[2-(methoxymethyl)-1,2-dihydroimidazol-3-yl]ethyl]-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol
CID 163153482
2-(4-hydroxy-3-methoxyphenyl)-3-methoxy-3,4-dihydro-2H-chromene-5,7-diol
CID 54571165
22-[2-(2,3-dihydro-1H-imidazol-1-ium-1-yl)ethyl]-5-(4-hydroxy-3-methoxyphenyl)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaene-4,18-diol
CID 163170832
ethane;(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-methoxy-3,4-dihydro-2H-chromene-5,7-diol
CID 91371558
2-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 607273
(3R)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-ol
CID 102352404

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8,11-triol?
The IUPAC name of (2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8,11-triol (CID 162926206) is (2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8,11-triol.
What is the SMILES notation for (2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8,11-triol?
The canonical SMILES for (2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8,11-triol is COc1cc([C@H]2Oc3cc(O)c4c(c3C[C@@H]2O)CCc2cc(O)ccc2-4)ccc1O.
What is the InChIKey of (2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8,11-triol?
The InChIKey is USMHVDBYUBRDAM-GBXCKJPGSA-N. The full InChI is InChI=1S/C24H22O6/c1-29-22-9-13(3-7-18(22)26)24-20(28)10-17-16-5-2-12-8-14(25)4-6-15(12)23(16)19(27)11-21(17)30-24/h3-4,6-9,11,20,24-28H,2,5,10H2,1H3/t20-,24+/m0/s1.
What are the key properties of (2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8,11-triol?
(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8,11-triol has a molecular weight of 406.43 g/mol, XLogP of 3.61, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8,11-triol is sourced from PubChem (CID 162926206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).