(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-(4-propan-2-yloxycyclohexyl)oxyphenyl]oxane-3,4,5-triol

C22H34O7 — CID 58597057

IUPAC(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-(4-propan-2-yloxycyclohexyl)oxyphenyl]oxane-3,4,5-triol
SMILESCc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1OC1CCC(OC(C)C)CC1
InChIInChI=1S/C22H34O7/c1-12(2)27-15-6-8-16(9-7-15)28-17-10-14(5-4-13(17)3)22-21(26)20(25)19(24)18(11-23)29-22/h4-5,10,12,15-16,18-26H,6-9,11H2,1-3H3/t15?,16?,18-,19-,20+,21-,22+/m1/s1
InChIKeyWNCCNJUDLAMYIL-XDWHMKSOSA-N
MW410.51 g/mol
LogP1.62
Rot. Bonds6

About (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-(4-propan-2-yloxycyclohexyl)oxyphenyl]oxane-3,4,5-triol

(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-(4-propan-2-yloxycyclohexyl)oxyphenyl]oxane-3,4,5-triol (PubChem CID 58597057) has the molecular formula C22H34O7 and a molecular weight of 410.51 g/mol. Its IUPAC name is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-(4-propan-2-yloxycyclohexyl)oxyphenyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-(4-propan-2-yloxycyclohexyl)oxyphenyl]oxane-3,4,5-triol
PubChem CID58597057
Molecular FormulaC22H34O7
Molecular Weight410.51 g/mol
Exact Mass410.23
IUPAC Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-(4-propan-2-yloxycyclohexyl)oxyphenyl]oxane-3,4,5-triol
SMILESCc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1OC1CCC(OC(C)C)CC1
InChIInChI=1S/C22H34O7/c1-12(2)27-15-6-8-16(9-7-15)28-17-10-14(5-4-13(17)3)22-21(26)20(25)19(24)18(11-23)29-22/h4-5,10,12,15-16,18-26H,6-9,11H2,1-3H3/t15?,16?,18-,19-,20+,21-,22+/m1/s1
InChIKeyWNCCNJUDLAMYIL-XDWHMKSOSA-N
XLogP1.62
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(1S,3R)-3-methoxycyclopentyl]oxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58596990
(2S,3R,4R,5S,6R)-2-[3-[[4-[(1R)-3-hydroxycyclopentyl]oxyphenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 143419856
2-(hydroxymethyl)-6-[4-methyl-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]oxane-3,4,5-triol
CID 73065509
(2R,3S,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[[4-(oxolan-3-yloxy)phenyl]methyl]phenyl]oxane-3,4,5-triol
CID 71085530
(2S,3R,4R,5S,6R)-2-[3-[(4-cyclohexyloxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrate
CID 143419862
(2R,3S,4R,5S,6R)-2-(4-bromo-3-methoxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71730535
2-(4-bromo-3-methoxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78161852
2-(hydroxymethyl)-6-(3-methylphenyl)oxane-3,4,5-triol
CID 123471125
2-(hydroxymethyl)-6-(4-propan-2-ylphenyl)oxane-3,4,5-triol
CID 70309923
2-[(3S,5R,6S)-6-[4-chloro-3-(4-methoxycyclohexyl)oxyphenyl]-3,4,5-trihydroxyoxan-2-yl]acetonitrile
CID 143181942
(2S,3R,4R,5S,6S)-2-[4-chloro-3-(4-ethoxycyclohexyl)oxyphenyl]-6-(methylsulfonylmethyl)oxane-3,4,5-triol
CID 11511308
(2S,3R,5S,6R)-2-[3-(4-tert-butylcyclohexyl)oxy-4-chlorophenyl]-6-(methoxymethyl)oxane-3,4,5-triol
CID 143181935

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-(4-propan-2-yloxycyclohexyl)oxyphenyl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-(4-propan-2-yloxycyclohexyl)oxyphenyl]oxane-3,4,5-triol (CID 58597057) is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-(4-propan-2-yloxycyclohexyl)oxyphenyl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-(4-propan-2-yloxycyclohexyl)oxyphenyl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-(4-propan-2-yloxycyclohexyl)oxyphenyl]oxane-3,4,5-triol is Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1OC1CCC(OC(C)C)CC1.
What is the InChIKey of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-(4-propan-2-yloxycyclohexyl)oxyphenyl]oxane-3,4,5-triol?
The InChIKey is WNCCNJUDLAMYIL-XDWHMKSOSA-N. The full InChI is InChI=1S/C22H34O7/c1-12(2)27-15-6-8-16(9-7-15)28-17-10-14(5-4-13(17)3)22-21(26)20(25)19(24)18(11-23)29-22/h4-5,10,12,15-16,18-26H,6-9,11H2,1-3H3/t15?,16?,18-,19-,20+,21-,22+/m1/s1.
What are the key properties of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-(4-propan-2-yloxycyclohexyl)oxyphenyl]oxane-3,4,5-triol?
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-(4-propan-2-yloxycyclohexyl)oxyphenyl]oxane-3,4,5-triol has a molecular weight of 410.51 g/mol, XLogP of 1.62, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-(4-propan-2-yloxycyclohexyl)oxyphenyl]oxane-3,4,5-triol is sourced from PubChem (CID 58597057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).