(3R,4R,6S)-8-[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]octane-1,4,6-triol

C24H34O9 — CID 162833583

IUPAC(3R,4R,6S)-8-[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]octane-1,4,6-triol
SMILESCOc1cc(C[C@H](CCO)[C@H](O)C[C@@H](O)CCc2cc(OC)c(O)c(OCO)c2)ccc1O
InChIInChI=1S/C24H34O9/c1-31-21-10-15(4-6-19(21)28)9-17(7-8-25)20(29)13-18(27)5-3-16-11-22(32-2)24(30)23(12-16)33-14-26/h4,6,10-12,17-18,20,25-30H,3,5,7-9,13-14H2,1-2H3/t17-,18-,20+/m0/s1
InChIKeyFNTLLBPZZBWJGV-CMKODMSKSA-N
MW466.53 g/mol
LogP1.73
Rot. Bonds14

About (3R,4R,6S)-8-[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]octane-1,4,6-triol

(3R,4R,6S)-8-[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]octane-1,4,6-triol (PubChem CID 162833583) has the molecular formula C24H34O9 and a molecular weight of 466.53 g/mol. Its IUPAC name is (3R,4R,6S)-8-[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]octane-1,4,6-triol.

Molecular Properties

Compound Name(3R,4R,6S)-8-[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]octane-1,4,6-triol
PubChem CID162833583
Molecular FormulaC24H34O9
Molecular Weight466.53 g/mol
Exact Mass466.22
IUPAC Name(3R,4R,6S)-8-[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]octane-1,4,6-triol
SMILESCOc1cc(C[C@H](CCO)[C@H](O)C[C@@H](O)CCc2cc(OC)c(O)c(OCO)c2)ccc1O
InChIInChI=1S/C24H34O9/c1-31-21-10-15(4-6-19(21)28)9-17(7-8-25)20(29)13-18(27)5-3-16-11-22(32-2)24(30)23(12-16)33-14-26/h4,6,10-12,17-18,20,25-30H,3,5,7-9,13-14H2,1-2H3/t17-,18-,20+/m0/s1
InChIKeyFNTLLBPZZBWJGV-CMKODMSKSA-N
XLogP1.73
TPSA149.07 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.53
LogP ≤ 51.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3S,5S)-1-(3-cyclohexyloxy-4-hydroxyphenyl)-7-[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]heptane-3,5-diol
CID 162931201
(3R,5R)-1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol
CID 10883331
2-(4-hydroxy-3-methoxyphenyl)ethane-1,1-diol
CID 146954758
5-[3,5-dihydroxy-7-(4-hydroxy-3-methylphenyl)heptyl]-3-methoxybenzene-1,2-diol
CID 150070360
(5S)-5-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
CID 162980287
(3S,5S)-1-(3-cyclohexyloxy-4-hydroxyphenyl)-7-(4-hydroxy-3,5-dimethoxyphenyl)heptane-3,5-diol
CID 163096425
ethane;1-(4-hydroxy-3-methoxyphenyl)decane-3,5-diol
CID 156738617
4-(2-hydroxy-4-methylpentyl)-2-methoxyphenol
CID 139528685
1-(4-hydroxy-3-methoxyphenyl)butane-2,3-diol
CID 71398900
4-(3-hydroxyheptyl)-2-methoxyphenol
CID 142945422
[3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-5-yl]oxidanium
CID 143193328
4-(3-aminobutyl)-2-methoxyphenol chloride
CID 45108613

Frequently Asked Questions

What is the IUPAC name of (3R,4R,6S)-8-[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]octane-1,4,6-triol?
The IUPAC name of (3R,4R,6S)-8-[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]octane-1,4,6-triol (CID 162833583) is (3R,4R,6S)-8-[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]octane-1,4,6-triol.
What is the SMILES notation for (3R,4R,6S)-8-[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]octane-1,4,6-triol?
The canonical SMILES for (3R,4R,6S)-8-[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]octane-1,4,6-triol is COc1cc(C[C@H](CCO)[C@H](O)C[C@@H](O)CCc2cc(OC)c(O)c(OCO)c2)ccc1O.
What is the InChIKey of (3R,4R,6S)-8-[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]octane-1,4,6-triol?
The InChIKey is FNTLLBPZZBWJGV-CMKODMSKSA-N. The full InChI is InChI=1S/C24H34O9/c1-31-21-10-15(4-6-19(21)28)9-17(7-8-25)20(29)13-18(27)5-3-16-11-22(32-2)24(30)23(12-16)33-14-26/h4,6,10-12,17-18,20,25-30H,3,5,7-9,13-14H2,1-2H3/t17-,18-,20+/m0/s1.
What are the key properties of (3R,4R,6S)-8-[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]octane-1,4,6-triol?
(3R,4R,6S)-8-[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]octane-1,4,6-triol has a molecular weight of 466.53 g/mol, XLogP of 1.73, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,6S)-8-[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]octane-1,4,6-triol is sourced from PubChem (CID 162833583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).