(2S,3R,4S,5S)-2-[(1R,2S,3S,4S,6R)-4-methoxy-2,3-bis(phenylmethoxy)-6-(phenylmethoxymethyl)cyclohexyl]oxy-6-methylidene-3,4,5-tris(phenylmethoxy)oxane

C56H60O9 — CID 135050697

IUPAC(2S,3R,4S,5S)-2-[(1R,2S,3S,4S,6R)-4-methoxy-2,3-bis(phenylmethoxy)-6-(phenylmethoxymethyl)cyclohexyl]oxy-6-methylidene-3,4,5-tris(phenylmethoxy)oxane
SMILESC=C1O[C@H](O[C@@H]2[C@@H](COCc3ccccc3)C[C@H](OC)C(OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C56H60O9/c1-41-50(59-35-43-23-11-4-12-24-43)53(61-37-45-27-15-6-16-28-45)55(63-39-47-31-19-8-20-32-47)56(64-41)65-51-48(40-58-34-42-21-9-3-10-22-42)33-49(57-2)52(60-36-44-25-13-5-14-26-44)54(51)62-38-46-29-17-7-18-30-46/h3-32,48-56H,1,33-40H2,2H3/t48-,49+,50-,51-,52?,53+,54+,55-,56-/m1/s1
InChIKeyQDQIRDRTXXODBL-XQXIZQERSA-N
MW877.09 g/mol
LogP10.42
Rot. Bonds22

About (2S,3R,4S,5S)-2-[(1R,2S,3S,4S,6R)-4-methoxy-2,3-bis(phenylmethoxy)-6-(phenylmethoxymethyl)cyclohexyl]oxy-6-methylidene-3,4,5-tris(phenylmethoxy)oxane

(2S,3R,4S,5S)-2-[(1R,2S,3S,4S,6R)-4-methoxy-2,3-bis(phenylmethoxy)-6-(phenylmethoxymethyl)cyclohexyl]oxy-6-methylidene-3,4,5-tris(phenylmethoxy)oxane (PubChem CID 135050697) has the molecular formula C56H60O9 and a molecular weight of 877.09 g/mol. Its IUPAC name is (2S,3R,4S,5S)-2-[(1R,2S,3S,4S,6R)-4-methoxy-2,3-bis(phenylmethoxy)-6-(phenylmethoxymethyl)cyclohexyl]oxy-6-methylidene-3,4,5-tris(phenylmethoxy)oxane.

Molecular Properties

Compound Name(2S,3R,4S,5S)-2-[(1R,2S,3S,4S,6R)-4-methoxy-2,3-bis(phenylmethoxy)-6-(phenylmethoxymethyl)cyclohexyl]oxy-6-methylidene-3,4,5-tris(phenylmethoxy)oxane
PubChem CID135050697
Molecular FormulaC56H60O9
Molecular Weight877.09 g/mol
Exact Mass876.42
IUPAC Name(2S,3R,4S,5S)-2-[(1R,2S,3S,4S,6R)-4-methoxy-2,3-bis(phenylmethoxy)-6-(phenylmethoxymethyl)cyclohexyl]oxy-6-methylidene-3,4,5-tris(phenylmethoxy)oxane
SMILESC=C1O[C@H](O[C@@H]2[C@@H](COCc3ccccc3)C[C@H](OC)C(OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C56H60O9/c1-41-50(59-35-43-23-11-4-12-24-43)53(61-37-45-27-15-6-16-28-45)55(63-39-47-31-19-8-20-32-47)56(64-41)65-51-48(40-58-34-42-21-9-3-10-22-42)33-49(57-2)52(60-36-44-25-13-5-14-26-44)54(51)62-38-46-29-17-7-18-30-46/h3-32,48-56H,1,33-40H2,2H3/t48-,49+,50-,51-,52?,53+,54+,55-,56-/m1/s1
InChIKeyQDQIRDRTXXODBL-XQXIZQERSA-N
XLogP10.42
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.09
LogP ≤ 510.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (2S,3R,4S,5S)-2-[(1R,2S,3S,4S,6R)-4-methoxy-2,3-bis(phenylmethoxy)-6-(phenylmethoxymethyl)cyclohexyl]oxy-6-methylidene-3,4,5-tris(phenylmethoxy)oxane with MolForge

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Related Compounds

[(1R,2R,3R,4R)-4-methoxy-2,3-bis(phenylmethoxy)cyclopentyl]methoxymethylbenzene
CID 101171372
(2S,3R,4S,5S)-2-methoxy-4,5-bis(methoxymethoxy)-6-methylidene-3-phenylmethoxyoxane
CID 10247548
(2S,3R,4R,5R,6R)-2-methoxy-6-[[(2S,3R,4S,5S)-6-methylidene-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-3-ol
CID 10581132
(2S,3R,4S,5S)-5-[(2-iodophenyl)methoxy]-2-methoxy-6-methylidene-3,4-bis(phenylmethoxy)oxane
CID 15331362
(1R,2S,3S,4R,6R)-4-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2,3-bis(phenylmethoxy)-6-(phenylmethoxymethyl)cyclohexan-1-ol
CID 10605734
(2S,3S,4S,5R,6R)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxane
CID 101466652
(2S,3R,4S,5R,6R)-2-[[(2R,3R,4R,5R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 100914116
(1S,2R,3S,4S,5S)-5-methoxy-2,3,4-tris(phenylmethoxy)cyclohexan-1-ol
CID 10671161
(2S,3S,4S,5S)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66509215
6-methoxy-2-methylidene-3,4-bis(phenylmethoxy)oxane
CID 20751877
(2R,3R,4S,5S,6R)-5-methoxy-2,3,4-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 165343769
(2S,3S,4S,6S)-2-methoxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11037694

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S)-2-[(1R,2S,3S,4S,6R)-4-methoxy-2,3-bis(phenylmethoxy)-6-(phenylmethoxymethyl)cyclohexyl]oxy-6-methylidene-3,4,5-tris(phenylmethoxy)oxane?
The IUPAC name of (2S,3R,4S,5S)-2-[(1R,2S,3S,4S,6R)-4-methoxy-2,3-bis(phenylmethoxy)-6-(phenylmethoxymethyl)cyclohexyl]oxy-6-methylidene-3,4,5-tris(phenylmethoxy)oxane (CID 135050697) is (2S,3R,4S,5S)-2-[(1R,2S,3S,4S,6R)-4-methoxy-2,3-bis(phenylmethoxy)-6-(phenylmethoxymethyl)cyclohexyl]oxy-6-methylidene-3,4,5-tris(phenylmethoxy)oxane.
What is the SMILES notation for (2S,3R,4S,5S)-2-[(1R,2S,3S,4S,6R)-4-methoxy-2,3-bis(phenylmethoxy)-6-(phenylmethoxymethyl)cyclohexyl]oxy-6-methylidene-3,4,5-tris(phenylmethoxy)oxane?
The canonical SMILES for (2S,3R,4S,5S)-2-[(1R,2S,3S,4S,6R)-4-methoxy-2,3-bis(phenylmethoxy)-6-(phenylmethoxymethyl)cyclohexyl]oxy-6-methylidene-3,4,5-tris(phenylmethoxy)oxane is C=C1O[C@H](O[C@@H]2[C@@H](COCc3ccccc3)C[C@H](OC)C(OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of (2S,3R,4S,5S)-2-[(1R,2S,3S,4S,6R)-4-methoxy-2,3-bis(phenylmethoxy)-6-(phenylmethoxymethyl)cyclohexyl]oxy-6-methylidene-3,4,5-tris(phenylmethoxy)oxane?
The InChIKey is QDQIRDRTXXODBL-XQXIZQERSA-N. The full InChI is InChI=1S/C56H60O9/c1-41-50(59-35-43-23-11-4-12-24-43)53(61-37-45-27-15-6-16-28-45)55(63-39-47-31-19-8-20-32-47)56(64-41)65-51-48(40-58-34-42-21-9-3-10-22-42)33-49(57-2)52(60-36-44-25-13-5-14-26-44)54(51)62-38-46-29-17-7-18-30-46/h3-32,48-56H,1,33-40H2,2H3/t48-,49+,50-,51-,52?,53+,54+,55-,56-/m1/s1.
What are the key properties of (2S,3R,4S,5S)-2-[(1R,2S,3S,4S,6R)-4-methoxy-2,3-bis(phenylmethoxy)-6-(phenylmethoxymethyl)cyclohexyl]oxy-6-methylidene-3,4,5-tris(phenylmethoxy)oxane?
(2S,3R,4S,5S)-2-[(1R,2S,3S,4S,6R)-4-methoxy-2,3-bis(phenylmethoxy)-6-(phenylmethoxymethyl)cyclohexyl]oxy-6-methylidene-3,4,5-tris(phenylmethoxy)oxane has a molecular weight of 877.09 g/mol, XLogP of 10.42, 22 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S)-2-[(1R,2S,3S,4S,6R)-4-methoxy-2,3-bis(phenylmethoxy)-6-(phenylmethoxymethyl)cyclohexyl]oxy-6-methylidene-3,4,5-tris(phenylmethoxy)oxane is sourced from PubChem (CID 135050697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).