5-[(2S,4R,6R)-4-hydroxy-6-[2-[4-hydroxy-3-(3-methylbutyl)phenyl]ethyl]oxan-2-yl]-3-methoxybenzene-1,2-diol

C25H34O6 — CID 163099811

IUPAC5-[(2S,4R,6R)-4-hydroxy-6-[2-[4-hydroxy-3-(3-methylbutyl)phenyl]ethyl]oxan-2-yl]-3-methoxybenzene-1,2-diol
SMILESCOc1cc([C@@H]2C[C@H](O)C[C@@H](CCc3ccc(O)c(CCC(C)C)c3)O2)cc(O)c1O
InChIInChI=1S/C25H34O6/c1-15(2)4-7-17-10-16(6-9-21(17)27)5-8-20-13-19(26)14-23(31-20)18-11-22(28)25(29)24(12-18)30-3/h6,9-12,15,19-20,23,26-29H,4-5,7-8,13-14H2,1-3H3/t19-,20-,23+/m1/s1
InChIKeyGDRIYSAPVTZOPJ-VIZSFHNOSA-N
MW430.54 g/mol
LogP4.61
Rot. Bonds8

About 5-[(2S,4R,6R)-4-hydroxy-6-[2-[4-hydroxy-3-(3-methylbutyl)phenyl]ethyl]oxan-2-yl]-3-methoxybenzene-1,2-diol

5-[(2S,4R,6R)-4-hydroxy-6-[2-[4-hydroxy-3-(3-methylbutyl)phenyl]ethyl]oxan-2-yl]-3-methoxybenzene-1,2-diol (PubChem CID 163099811) has the molecular formula C25H34O6 and a molecular weight of 430.54 g/mol. Its IUPAC name is 5-[(2S,4R,6R)-4-hydroxy-6-[2-[4-hydroxy-3-(3-methylbutyl)phenyl]ethyl]oxan-2-yl]-3-methoxybenzene-1,2-diol.

Molecular Properties

Compound Name5-[(2S,4R,6R)-4-hydroxy-6-[2-[4-hydroxy-3-(3-methylbutyl)phenyl]ethyl]oxan-2-yl]-3-methoxybenzene-1,2-diol
PubChem CID163099811
Molecular FormulaC25H34O6
Molecular Weight430.54 g/mol
Exact Mass430.24
IUPAC Name5-[(2S,4R,6R)-4-hydroxy-6-[2-[4-hydroxy-3-(3-methylbutyl)phenyl]ethyl]oxan-2-yl]-3-methoxybenzene-1,2-diol
SMILESCOc1cc([C@@H]2C[C@H](O)C[C@@H](CCc3ccc(O)c(CCC(C)C)c3)O2)cc(O)c1O
InChIInChI=1S/C25H34O6/c1-15(2)4-7-17-10-16(6-9-21(17)27)5-8-20-13-19(26)14-23(31-20)18-11-22(28)25(29)24(12-18)30-3/h6,9-12,15,19-20,23,26-29H,4-5,7-8,13-14H2,1-3H3/t19-,20-,23+/m1/s1
InChIKeyGDRIYSAPVTZOPJ-VIZSFHNOSA-N
XLogP4.61
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 54.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(2R,4S,6S)-2-[4-hydroxy-3-methoxy-5-[(1S,3S)-3-(2-methylpropyl)cyclopentyl]oxyphenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol
CID 162874747
(2R,4R,4aR,10bS)-2-[2-[4-hydroxy-3-(3-methylbutyl)phenyl]ethyl]-7-methoxy-3,4,4a,10b-tetrahydro-2H-benzo[h]chromene-4,8,9-triol
CID 162980102
2-[(2R,3R,6R)-2-[[2-hydroxy-5-[(2S,4S,6S)-4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-6-methylpiperidin-3-yl]acetic acid
CID 162833316
(4R)-4-(ethylamino)-5-[2-hydroxy-5-[(2R,4S,6S)-4-hydroxy-6-[2-[4-hydroxy-3-[[[(2S)-2-hydroxypropyl]amino]methoxy]phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]pentanoic acid
CID 162826456
(2R,4S,6R)-2-(4-methoxyphenyl)-6-[2-(4-methoxyphenyl)ethyl]oxan-4-ol
CID 122367194
[(2S,4R,6S)-2-(3-cyclopentyloxy-4,5-dihydroxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl] acetate
CID 162830870
2-[3-[[3-[(2-amino-4-pyridinyl)methyl]-6-methylpiperidin-2-yl]methoxy]-4-hydroxy-5-methoxyphenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol
CID 162793833
2-(3-cyclopentyloxy-4-hydroxy-5-methoxyphenyl)-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol
CID 162994305
3-[(2-amino-4-pyridinyl)methyl]-4-(ethylamino)-5-[2-hydroxy-5-[4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]pentanoic acid
CID 162793823
(2R,4S,6R)-2-(4-hydroxy-3-methoxyphenyl)-6-(2-phenylmethoxyethyl)oxan-4-ol
CID 135024175
2-[10-[(2-amino-4-pyridinyl)methyl]-9-[[2-hydroxy-5-[4-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-7-methyl-8-azaspiro[4.5]decan-10-yl]acetic acid
CID 162918672
(3S,4S)-3-[(2-amino-4-pyridinyl)methyl]-4-(ethylamino)-5-[2-hydroxy-5-[(2S,4S,6S)-4-hydroxy-6-[2-[4-hydroxy-3-(hydroxymethoxy)phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]pentanoic acid
CID 162793447

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,4R,6R)-4-hydroxy-6-[2-[4-hydroxy-3-(3-methylbutyl)phenyl]ethyl]oxan-2-yl]-3-methoxybenzene-1,2-diol?
The IUPAC name of 5-[(2S,4R,6R)-4-hydroxy-6-[2-[4-hydroxy-3-(3-methylbutyl)phenyl]ethyl]oxan-2-yl]-3-methoxybenzene-1,2-diol (CID 163099811) is 5-[(2S,4R,6R)-4-hydroxy-6-[2-[4-hydroxy-3-(3-methylbutyl)phenyl]ethyl]oxan-2-yl]-3-methoxybenzene-1,2-diol.
What is the SMILES notation for 5-[(2S,4R,6R)-4-hydroxy-6-[2-[4-hydroxy-3-(3-methylbutyl)phenyl]ethyl]oxan-2-yl]-3-methoxybenzene-1,2-diol?
The canonical SMILES for 5-[(2S,4R,6R)-4-hydroxy-6-[2-[4-hydroxy-3-(3-methylbutyl)phenyl]ethyl]oxan-2-yl]-3-methoxybenzene-1,2-diol is COc1cc([C@@H]2C[C@H](O)C[C@@H](CCc3ccc(O)c(CCC(C)C)c3)O2)cc(O)c1O.
What is the InChIKey of 5-[(2S,4R,6R)-4-hydroxy-6-[2-[4-hydroxy-3-(3-methylbutyl)phenyl]ethyl]oxan-2-yl]-3-methoxybenzene-1,2-diol?
The InChIKey is GDRIYSAPVTZOPJ-VIZSFHNOSA-N. The full InChI is InChI=1S/C25H34O6/c1-15(2)4-7-17-10-16(6-9-21(17)27)5-8-20-13-19(26)14-23(31-20)18-11-22(28)25(29)24(12-18)30-3/h6,9-12,15,19-20,23,26-29H,4-5,7-8,13-14H2,1-3H3/t19-,20-,23+/m1/s1.
What are the key properties of 5-[(2S,4R,6R)-4-hydroxy-6-[2-[4-hydroxy-3-(3-methylbutyl)phenyl]ethyl]oxan-2-yl]-3-methoxybenzene-1,2-diol?
5-[(2S,4R,6R)-4-hydroxy-6-[2-[4-hydroxy-3-(3-methylbutyl)phenyl]ethyl]oxan-2-yl]-3-methoxybenzene-1,2-diol has a molecular weight of 430.54 g/mol, XLogP of 4.61, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,4R,6R)-4-hydroxy-6-[2-[4-hydroxy-3-(3-methylbutyl)phenyl]ethyl]oxan-2-yl]-3-methoxybenzene-1,2-diol is sourced from PubChem (CID 163099811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).