(2R,3S,4R,6R)-6-[4-chloro-3-[[4-[(1-ethylcyclobutyl)methoxy]phenyl]methyl]phenyl]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol

C27H35ClO6 — CID 66584508

IUPAC(2R,3S,4R,6R)-6-[4-chloro-3-[[4-[(1-ethylcyclobutyl)methoxy]phenyl]methyl]phenyl]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
SMILESCCC1(COc2ccc(Cc3cc([C@@]4(OC)C[C@@H](O)[C@H](O)[C@@H](CO)O4)ccc3Cl)cc2)CCC1
InChIInChI=1S/C27H35ClO6/c1-3-26(11-4-12-26)17-33-21-8-5-18(6-9-21)13-19-14-20(7-10-22(19)28)27(32-2)15-23(30)25(31)24(16-29)34-27/h5-10,14,23-25,29-31H,3-4,11-13,15-17H2,1-2H3/t23-,24-,25+,27-/m1/s1
InChIKeyWJXXEIYBTDXJIL-HIQYAUPDSA-N
MW491.02 g/mol
LogP4.19
Rot. Bonds9

About (2R,3S,4R,6R)-6-[4-chloro-3-[[4-[(1-ethylcyclobutyl)methoxy]phenyl]methyl]phenyl]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol

(2R,3S,4R,6R)-6-[4-chloro-3-[[4-[(1-ethylcyclobutyl)methoxy]phenyl]methyl]phenyl]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol (PubChem CID 66584508) has the molecular formula C27H35ClO6 and a molecular weight of 491.02 g/mol. Its IUPAC name is (2R,3S,4R,6R)-6-[4-chloro-3-[[4-[(1-ethylcyclobutyl)methoxy]phenyl]methyl]phenyl]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,6R)-6-[4-chloro-3-[[4-[(1-ethylcyclobutyl)methoxy]phenyl]methyl]phenyl]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
PubChem CID66584508
Molecular FormulaC27H35ClO6
Molecular Weight491.02 g/mol
Exact Mass490.21
IUPAC Name(2R,3S,4R,6R)-6-[4-chloro-3-[[4-[(1-ethylcyclobutyl)methoxy]phenyl]methyl]phenyl]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
SMILESCCC1(COc2ccc(Cc3cc([C@@]4(OC)C[C@@H](O)[C@H](O)[C@@H](CO)O4)ccc3Cl)cc2)CCC1
InChIInChI=1S/C27H35ClO6/c1-3-26(11-4-12-26)17-33-21-8-5-18(6-9-21)13-19-14-20(7-10-22(19)28)27(32-2)15-23(30)25(31)24(16-29)34-27/h5-10,14,23-25,29-31H,3-4,11-13,15-17H2,1-2H3/t23-,24-,25+,27-/m1/s1
InChIKeyWJXXEIYBTDXJIL-HIQYAUPDSA-N
XLogP4.19
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.02
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R,3S,4R,6R)-6-[4-chloro-3-[[4-[(1-ethylcyclobutyl)methoxy]phenyl]methyl]phenyl]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,6R)-6-[4-chloro-3-[[4-[(1-ethylcyclobutyl)methoxy]phenyl]methyl]phenyl]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol?
The IUPAC name of (2R,3S,4R,6R)-6-[4-chloro-3-[[4-[(1-ethylcyclobutyl)methoxy]phenyl]methyl]phenyl]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol (CID 66584508) is (2R,3S,4R,6R)-6-[4-chloro-3-[[4-[(1-ethylcyclobutyl)methoxy]phenyl]methyl]phenyl]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,6R)-6-[4-chloro-3-[[4-[(1-ethylcyclobutyl)methoxy]phenyl]methyl]phenyl]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol?
The canonical SMILES for (2R,3S,4R,6R)-6-[4-chloro-3-[[4-[(1-ethylcyclobutyl)methoxy]phenyl]methyl]phenyl]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol is CCC1(COc2ccc(Cc3cc([C@@]4(OC)C[C@@H](O)[C@H](O)[C@@H](CO)O4)ccc3Cl)cc2)CCC1.
What is the InChIKey of (2R,3S,4R,6R)-6-[4-chloro-3-[[4-[(1-ethylcyclobutyl)methoxy]phenyl]methyl]phenyl]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol?
The InChIKey is WJXXEIYBTDXJIL-HIQYAUPDSA-N. The full InChI is InChI=1S/C27H35ClO6/c1-3-26(11-4-12-26)17-33-21-8-5-18(6-9-21)13-19-14-20(7-10-22(19)28)27(32-2)15-23(30)25(31)24(16-29)34-27/h5-10,14,23-25,29-31H,3-4,11-13,15-17H2,1-2H3/t23-,24-,25+,27-/m1/s1.
What are the key properties of (2R,3S,4R,6R)-6-[4-chloro-3-[[4-[(1-ethylcyclobutyl)methoxy]phenyl]methyl]phenyl]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol?
(2R,3S,4R,6R)-6-[4-chloro-3-[[4-[(1-ethylcyclobutyl)methoxy]phenyl]methyl]phenyl]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol has a molecular weight of 491.02 g/mol, XLogP of 4.19, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,6R)-6-[4-chloro-3-[[4-[(1-ethylcyclobutyl)methoxy]phenyl]methyl]phenyl]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol is sourced from PubChem (CID 66584508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).