(2R,3S,4S,5R,6R)-5-(4-cyclohexyloxyphenoxy)-6-methoxy-2-[(4-phenylphenoxy)methyl]oxane-3,4-diol

C31H36O7 — CID 46861717

IUPAC(2R,3S,4S,5R,6R)-5-(4-cyclohexyloxyphenoxy)-6-methoxy-2-[(4-phenylphenoxy)methyl]oxane-3,4-diol
SMILESCO[C@@H]1O[C@H](COc2ccc(-c3ccccc3)cc2)[C@@H](O)[C@H](O)[C@H]1Oc1ccc(OC2CCCCC2)cc1
InChIInChI=1S/C31H36O7/c1-34-31-30(37-26-18-16-25(17-19-26)36-24-10-6-3-7-11-24)29(33)28(32)27(38-31)20-35-23-14-12-22(13-15-23)21-8-4-2-5-9-21/h2,4-5,8-9,12-19,24,27-33H,3,6-7,10-11,20H2,1H3/t27-,28-,29+,30-,31-/m1/s1
InChIKeyNVOPHWVRCXATHQ-PXPWAULYSA-N
MW520.62 g/mol
LogP4.98
Rot. Bonds9

About (2R,3S,4S,5R,6R)-5-(4-cyclohexyloxyphenoxy)-6-methoxy-2-[(4-phenylphenoxy)methyl]oxane-3,4-diol

(2R,3S,4S,5R,6R)-5-(4-cyclohexyloxyphenoxy)-6-methoxy-2-[(4-phenylphenoxy)methyl]oxane-3,4-diol (PubChem CID 46861717) has the molecular formula C31H36O7 and a molecular weight of 520.62 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-5-(4-cyclohexyloxyphenoxy)-6-methoxy-2-[(4-phenylphenoxy)methyl]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-5-(4-cyclohexyloxyphenoxy)-6-methoxy-2-[(4-phenylphenoxy)methyl]oxane-3,4-diol
PubChem CID46861717
Molecular FormulaC31H36O7
Molecular Weight520.62 g/mol
Exact Mass520.25
IUPAC Name(2R,3S,4S,5R,6R)-5-(4-cyclohexyloxyphenoxy)-6-methoxy-2-[(4-phenylphenoxy)methyl]oxane-3,4-diol
SMILESCO[C@@H]1O[C@H](COc2ccc(-c3ccccc3)cc2)[C@@H](O)[C@H](O)[C@H]1Oc1ccc(OC2CCCCC2)cc1
InChIInChI=1S/C31H36O7/c1-34-31-30(37-26-18-16-25(17-19-26)36-24-10-6-3-7-11-24)29(33)28(32)27(38-31)20-35-23-14-12-22(13-15-23)21-8-4-2-5-9-21/h2,4-5,8-9,12-19,24,27-33H,3,6-7,10-11,20H2,1H3/t27-,28-,29+,30-,31-/m1/s1
InChIKeyNVOPHWVRCXATHQ-PXPWAULYSA-N
XLogP4.98
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.62
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-5-(4-cyclohexyloxyphenoxy)-6-methoxy-2-[(4-phenylphenoxy)methyl]oxane-3,4-diol?
The IUPAC name of (2R,3S,4S,5R,6R)-5-(4-cyclohexyloxyphenoxy)-6-methoxy-2-[(4-phenylphenoxy)methyl]oxane-3,4-diol (CID 46861717) is (2R,3S,4S,5R,6R)-5-(4-cyclohexyloxyphenoxy)-6-methoxy-2-[(4-phenylphenoxy)methyl]oxane-3,4-diol.
What is the SMILES notation for (2R,3S,4S,5R,6R)-5-(4-cyclohexyloxyphenoxy)-6-methoxy-2-[(4-phenylphenoxy)methyl]oxane-3,4-diol?
The canonical SMILES for (2R,3S,4S,5R,6R)-5-(4-cyclohexyloxyphenoxy)-6-methoxy-2-[(4-phenylphenoxy)methyl]oxane-3,4-diol is CO[C@@H]1O[C@H](COc2ccc(-c3ccccc3)cc2)[C@@H](O)[C@H](O)[C@H]1Oc1ccc(OC2CCCCC2)cc1.
What is the InChIKey of (2R,3S,4S,5R,6R)-5-(4-cyclohexyloxyphenoxy)-6-methoxy-2-[(4-phenylphenoxy)methyl]oxane-3,4-diol?
The InChIKey is NVOPHWVRCXATHQ-PXPWAULYSA-N. The full InChI is InChI=1S/C31H36O7/c1-34-31-30(37-26-18-16-25(17-19-26)36-24-10-6-3-7-11-24)29(33)28(32)27(38-31)20-35-23-14-12-22(13-15-23)21-8-4-2-5-9-21/h2,4-5,8-9,12-19,24,27-33H,3,6-7,10-11,20H2,1H3/t27-,28-,29+,30-,31-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6R)-5-(4-cyclohexyloxyphenoxy)-6-methoxy-2-[(4-phenylphenoxy)methyl]oxane-3,4-diol?
(2R,3S,4S,5R,6R)-5-(4-cyclohexyloxyphenoxy)-6-methoxy-2-[(4-phenylphenoxy)methyl]oxane-3,4-diol has a molecular weight of 520.62 g/mol, XLogP of 4.98, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-5-(4-cyclohexyloxyphenoxy)-6-methoxy-2-[(4-phenylphenoxy)methyl]oxane-3,4-diol is sourced from PubChem (CID 46861717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).