(2S,5S)-2-[4-methoxy-3-[(4-propylcyclohexyl)methyl]phenyl]-6-(phenoxymethyl)oxane-3,4,5-triol

C29H40O6 — CID 162169280

IUPAC(2S,5S)-2-[4-methoxy-3-[(4-propylcyclohexyl)methyl]phenyl]-6-(phenoxymethyl)oxane-3,4,5-triol
SMILESCCCC1CCC(Cc2cc([C@@H]3OC(COc4ccccc4)[C@@H](O)C(O)C3O)ccc2OC)CC1
InChIInChI=1S/C29H40O6/c1-3-7-19-10-12-20(13-11-19)16-22-17-21(14-15-24(22)33-2)29-28(32)27(31)26(30)25(35-29)18-34-23-8-5-4-6-9-23/h4-6,8-9,14-15,17,19-20,25-32H,3,7,10-13,16,18H2,1-2H3/t19?,20?,25?,26-,27?,28?,29+/m1/s1
InChIKeyZNOJKMMBFIMKMM-BZOBVUROSA-N
MW484.63 g/mol
LogP4.45
Rot. Bonds9

About (2S,5S)-2-[4-methoxy-3-[(4-propylcyclohexyl)methyl]phenyl]-6-(phenoxymethyl)oxane-3,4,5-triol

(2S,5S)-2-[4-methoxy-3-[(4-propylcyclohexyl)methyl]phenyl]-6-(phenoxymethyl)oxane-3,4,5-triol (PubChem CID 162169280) has the molecular formula C29H40O6 and a molecular weight of 484.63 g/mol. Its IUPAC name is (2S,5S)-2-[4-methoxy-3-[(4-propylcyclohexyl)methyl]phenyl]-6-(phenoxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,5S)-2-[4-methoxy-3-[(4-propylcyclohexyl)methyl]phenyl]-6-(phenoxymethyl)oxane-3,4,5-triol
PubChem CID162169280
Molecular FormulaC29H40O6
Molecular Weight484.63 g/mol
Exact Mass484.28
IUPAC Name(2S,5S)-2-[4-methoxy-3-[(4-propylcyclohexyl)methyl]phenyl]-6-(phenoxymethyl)oxane-3,4,5-triol
SMILESCCCC1CCC(Cc2cc([C@@H]3OC(COc4ccccc4)[C@@H](O)C(O)C3O)ccc2OC)CC1
InChIInChI=1S/C29H40O6/c1-3-7-19-10-12-20(13-11-19)16-22-17-21(14-15-24(22)33-2)29-28(32)27(31)26(30)25(35-29)18-34-23-8-5-4-6-9-23/h4-6,8-9,14-15,17,19-20,25-32H,3,7,10-13,16,18H2,1-2H3/t19?,20?,25?,26-,27?,28?,29+/m1/s1
InChIKeyZNOJKMMBFIMKMM-BZOBVUROSA-N
XLogP4.45
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.63
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,5S)-2-[4-methoxy-3-[(4-propylcyclohexyl)methyl]phenyl]-6-(phenoxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

1-methoxy-2-[(4-propylcyclohexyl)methyl]benzene
CID 141394597
(2S,3R,4R,6R)-2-[3-[[4-(1,3-dihydro-2-benzofuran-1-ylmethoxy)phenyl]methyl]-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 126607170
3-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methoxy]benzoic acid
CID 58436550
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-hydroxy-3-[(4-propylcyclohexyl)methyl]phenyl]oxan-2-yl]methyl acetate
CID 159587293
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(methoxymethyl)oxane-3,4,5-triol
CID 123557155
(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
1-(6-phenoxyhexoxy)-4-(4-propylcyclohexyl)benzene
CID 102047471
(2S,3S,4R,5R,6S)-2-(fluoromethyl)-6-[4-methyl-3-[(4-methylsulfanylcyclohexyl)methyl]phenyl]oxane-3,4,5-triol
CID 58600210
(2R,3S,4R,5R)-2-(hydroxymethyl)-6-[(2-methoxyphenyl)methyl]oxane-3,4,5-triol
CID 25183839
2-[4-chloro-3-[(4-cyclopropylphenyl)methyl]phenyl]-6-(methoxymethyl)oxane-3,4,5-triol
CID 90785485
1-[3-[[4-[[2-chloro-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]methyl]azetidin-1-yl]ethanone
CID 131968301

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-[4-methoxy-3-[(4-propylcyclohexyl)methyl]phenyl]-6-(phenoxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,5S)-2-[4-methoxy-3-[(4-propylcyclohexyl)methyl]phenyl]-6-(phenoxymethyl)oxane-3,4,5-triol (CID 162169280) is (2S,5S)-2-[4-methoxy-3-[(4-propylcyclohexyl)methyl]phenyl]-6-(phenoxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,5S)-2-[4-methoxy-3-[(4-propylcyclohexyl)methyl]phenyl]-6-(phenoxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,5S)-2-[4-methoxy-3-[(4-propylcyclohexyl)methyl]phenyl]-6-(phenoxymethyl)oxane-3,4,5-triol is CCCC1CCC(Cc2cc([C@@H]3OC(COc4ccccc4)[C@@H](O)C(O)C3O)ccc2OC)CC1.
What is the InChIKey of (2S,5S)-2-[4-methoxy-3-[(4-propylcyclohexyl)methyl]phenyl]-6-(phenoxymethyl)oxane-3,4,5-triol?
The InChIKey is ZNOJKMMBFIMKMM-BZOBVUROSA-N. The full InChI is InChI=1S/C29H40O6/c1-3-7-19-10-12-20(13-11-19)16-22-17-21(14-15-24(22)33-2)29-28(32)27(31)26(30)25(35-29)18-34-23-8-5-4-6-9-23/h4-6,8-9,14-15,17,19-20,25-32H,3,7,10-13,16,18H2,1-2H3/t19?,20?,25?,26-,27?,28?,29+/m1/s1.
What are the key properties of (2S,5S)-2-[4-methoxy-3-[(4-propylcyclohexyl)methyl]phenyl]-6-(phenoxymethyl)oxane-3,4,5-triol?
(2S,5S)-2-[4-methoxy-3-[(4-propylcyclohexyl)methyl]phenyl]-6-(phenoxymethyl)oxane-3,4,5-triol has a molecular weight of 484.63 g/mol, XLogP of 4.45, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-[4-methoxy-3-[(4-propylcyclohexyl)methyl]phenyl]-6-(phenoxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162169280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).