(3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(1-ethylcyclopentyl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C27H35ClO6 — CID 66584142

IUPAC(3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(1-ethylcyclopentyl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCC1(COc2ccc(Cc3cc(C4O[C@H](CO)[C@@H](O)[C@H](O)C4O)ccc3Cl)cc2)CCCC1
InChIInChI=1S/C27H35ClO6/c1-2-27(11-3-4-12-27)16-33-20-8-5-17(6-9-20)13-19-14-18(7-10-21(19)28)26-25(32)24(31)23(30)22(15-29)34-26/h5-10,14,22-26,29-32H,2-4,11-13,15-16H2,1H3/t22-,23-,24+,25?,26?/m1/s1
InChIKeyCNMIBWITBAZJCP-SXKBUZGKSA-N
MW491.02 g/mol
LogP3.79
Rot. Bonds8

About (3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(1-ethylcyclopentyl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(1-ethylcyclopentyl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 66584142) has the molecular formula C27H35ClO6 and a molecular weight of 491.02 g/mol. Its IUPAC name is (3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(1-ethylcyclopentyl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(1-ethylcyclopentyl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID66584142
Molecular FormulaC27H35ClO6
Molecular Weight491.02 g/mol
Exact Mass490.21
IUPAC Name(3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(1-ethylcyclopentyl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCC1(COc2ccc(Cc3cc(C4O[C@H](CO)[C@@H](O)[C@H](O)C4O)ccc3Cl)cc2)CCCC1
InChIInChI=1S/C27H35ClO6/c1-2-27(11-3-4-12-27)16-33-20-8-5-17(6-9-20)13-19-14-18(7-10-21(19)28)26-25(32)24(31)23(30)22(15-29)34-26/h5-10,14,22-26,29-32H,2-4,11-13,15-16H2,1H3/t22-,23-,24+,25?,26?/m1/s1
InChIKeyCNMIBWITBAZJCP-SXKBUZGKSA-N
XLogP3.79
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.02
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(1-ethylcyclopentyl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(3R,4R,5S,6R)-2-[4-chloro-3-[[4-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66583023
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(2R)-2-hydroxybutoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46927485
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R)-propane-1,2-diol
CID 25032237
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;pentan-3-ol
CID 158595051
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(1R,2R)-2-hydroxycyclopentyl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 15953794
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-(4-fluorophenoxy)ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 86581271
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(1R,2S)-2-methoxycyclopentyl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71206755
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[[(2S)-2-methyl-3H-1-benzofuran-2-yl]methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118461908
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(4-hydroxyoxolan-3-yl)oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 143419850
(2S,5S)-2-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 144780112
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 124643535
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-(18F)fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 71491052

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(1-ethylcyclopentyl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(1-ethylcyclopentyl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 66584142) is (3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(1-ethylcyclopentyl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(1-ethylcyclopentyl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(1-ethylcyclopentyl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCC1(COc2ccc(Cc3cc(C4O[C@H](CO)[C@@H](O)[C@H](O)C4O)ccc3Cl)cc2)CCCC1.
What is the InChIKey of (3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(1-ethylcyclopentyl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is CNMIBWITBAZJCP-SXKBUZGKSA-N. The full InChI is InChI=1S/C27H35ClO6/c1-2-27(11-3-4-12-27)16-33-20-8-5-17(6-9-20)13-19-14-18(7-10-21(19)28)26-25(32)24(31)23(30)22(15-29)34-26/h5-10,14,22-26,29-32H,2-4,11-13,15-16H2,1H3/t22-,23-,24+,25?,26?/m1/s1.
What are the key properties of (3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(1-ethylcyclopentyl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(1-ethylcyclopentyl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 491.02 g/mol, XLogP of 3.79, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(1-ethylcyclopentyl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 66584142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).