(2R,3R,4R,5S)-6-[(4-hydroxy-3-methoxyphenyl)methoxy]hexane-1,2,3,4,5-pentol

C14H22O8 — CID 91251641

IUPAC(2R,3R,4R,5S)-6-[(4-hydroxy-3-methoxyphenyl)methoxy]hexane-1,2,3,4,5-pentol
SMILESCOc1cc(COC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)ccc1O
InChIInChI=1S/C14H22O8/c1-21-12-4-8(2-3-9(12)16)6-22-7-11(18)14(20)13(19)10(17)5-15/h2-4,10-11,13-20H,5-7H2,1H3/t10-,11+,13-,14-/m1/s1
InChIKeyJTHBGKQOWKSODA-ZMJPVWNMSA-N
MW318.32 g/mol
LogP-1.65
Rot. Bonds9

About (2R,3R,4R,5S)-6-[(4-hydroxy-3-methoxyphenyl)methoxy]hexane-1,2,3,4,5-pentol

(2R,3R,4R,5S)-6-[(4-hydroxy-3-methoxyphenyl)methoxy]hexane-1,2,3,4,5-pentol (PubChem CID 91251641) has the molecular formula C14H22O8 and a molecular weight of 318.32 g/mol. Its IUPAC name is (2R,3R,4R,5S)-6-[(4-hydroxy-3-methoxyphenyl)methoxy]hexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-6-[(4-hydroxy-3-methoxyphenyl)methoxy]hexane-1,2,3,4,5-pentol
PubChem CID91251641
Molecular FormulaC14H22O8
Molecular Weight318.32 g/mol
Exact Mass318.13
IUPAC Name(2R,3R,4R,5S)-6-[(4-hydroxy-3-methoxyphenyl)methoxy]hexane-1,2,3,4,5-pentol
SMILESCOc1cc(COC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)ccc1O
InChIInChI=1S/C14H22O8/c1-21-12-4-8(2-3-9(12)16)6-22-7-11(18)14(20)13(19)10(17)5-15/h2-4,10-11,13-20H,5-7H2,1H3/t10-,11+,13-,14-/m1/s1
InChIKeyJTHBGKQOWKSODA-ZMJPVWNMSA-N
XLogP-1.65
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.32
LogP ≤ 5-1.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (2R,3R,4R,5S)-6-[(4-hydroxy-3-methoxyphenyl)methoxy]hexane-1,2,3,4,5-pentol with MolForge

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Related Compounds

4-[(4-hydroxy-3-methoxyphenyl)methoxymethyl]-2-methoxyphenol
CID 22599015
4-(ethoxymethoxymethyl)-2-methoxyphenol
CID 46944567
4-(butoxymethyl)-2-methoxyphenol;ethanol
CID 66730782
2-(4-hydroxy-3-methoxyphenyl)ethane-1,1-diol
CID 146954758
1-(4-hydroxy-3-methoxyphenyl)butane-2,3-diol
CID 71398900
4-(butoxymethyl)-2-methoxyphenol;hydrochloride
CID 175330129
(2S,3S)-1,4-bis[(3,4,5-trimethoxyphenyl)methoxy]butane-2,3-diol
CID 175639700
2-methoxy-4-(tetradecoxymethyl)phenol
CID 15468909
4-(2-butoxyethoxymethyl)-2-methoxyphenol
CID 139805513
4-(butan-2-yloxymethyl)-2-methoxyphenol
CID 11206597
2,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propane-1-sulfonic acid
CID 132514551
2-methoxy-4-[(2-methoxyphenoxy)methyl]phenol
CID 71421092

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-6-[(4-hydroxy-3-methoxyphenyl)methoxy]hexane-1,2,3,4,5-pentol?
The IUPAC name of (2R,3R,4R,5S)-6-[(4-hydroxy-3-methoxyphenyl)methoxy]hexane-1,2,3,4,5-pentol (CID 91251641) is (2R,3R,4R,5S)-6-[(4-hydroxy-3-methoxyphenyl)methoxy]hexane-1,2,3,4,5-pentol.
What is the SMILES notation for (2R,3R,4R,5S)-6-[(4-hydroxy-3-methoxyphenyl)methoxy]hexane-1,2,3,4,5-pentol?
The canonical SMILES for (2R,3R,4R,5S)-6-[(4-hydroxy-3-methoxyphenyl)methoxy]hexane-1,2,3,4,5-pentol is COc1cc(COC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)ccc1O.
What is the InChIKey of (2R,3R,4R,5S)-6-[(4-hydroxy-3-methoxyphenyl)methoxy]hexane-1,2,3,4,5-pentol?
The InChIKey is JTHBGKQOWKSODA-ZMJPVWNMSA-N. The full InChI is InChI=1S/C14H22O8/c1-21-12-4-8(2-3-9(12)16)6-22-7-11(18)14(20)13(19)10(17)5-15/h2-4,10-11,13-20H,5-7H2,1H3/t10-,11+,13-,14-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-6-[(4-hydroxy-3-methoxyphenyl)methoxy]hexane-1,2,3,4,5-pentol?
(2R,3R,4R,5S)-6-[(4-hydroxy-3-methoxyphenyl)methoxy]hexane-1,2,3,4,5-pentol has a molecular weight of 318.32 g/mol, XLogP of -1.65, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-6-[(4-hydroxy-3-methoxyphenyl)methoxy]hexane-1,2,3,4,5-pentol is sourced from PubChem (CID 91251641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).