(1R,2R,3S,4S,5R,6S)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-prop-2-enoxy-1-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]cyclohexan-1-ol

C72H76O12 — CID 101361198

IUPAC(1R,2R,3S,4S,5R,6S)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-prop-2-enoxy-1-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]cyclohexan-1-ol
SMILESC=CCO[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@](O)([C@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@@H]1OCc1ccc(OC)cc1
InChIInChI=1S/C72H76O12/c1-3-43-76-66-65(79-47-56-31-17-7-18-32-56)67(80-48-57-33-19-8-20-34-57)70(82-50-59-37-23-10-24-38-59)72(73,69(66)83-51-60-39-41-61(74-2)42-40-60)71-68(81-49-58-35-21-9-22-36-58)64(78-46-55-29-15-6-16-30-55)63(77-45-54-27-13-5-14-28-54)62(84-71)52-75-44-53-25-11-4-12-26-53/h3-42,62-71,73H,1,43-52H2,2H3/t62-,63-,64+,65+,66+,67-,68+,69-,70+,71+,72-/m1/s1
InChIKeyVFWIXRNCRMLHBO-KGNZELETSA-N
MW1133.39 g/mol
LogP12.39
Rot. Bonds30

About (1R,2R,3S,4S,5R,6S)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-prop-2-enoxy-1-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]cyclohexan-1-ol

(1R,2R,3S,4S,5R,6S)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-prop-2-enoxy-1-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]cyclohexan-1-ol (PubChem CID 101361198) has the molecular formula C72H76O12 and a molecular weight of 1133.39 g/mol. Its IUPAC name is (1R,2R,3S,4S,5R,6S)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-prop-2-enoxy-1-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name(1R,2R,3S,4S,5R,6S)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-prop-2-enoxy-1-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]cyclohexan-1-ol
PubChem CID101361198
Molecular FormulaC72H76O12
Molecular Weight1133.39 g/mol
Exact Mass1132.53
IUPAC Name(1R,2R,3S,4S,5R,6S)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-prop-2-enoxy-1-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]cyclohexan-1-ol
SMILESC=CCO[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@](O)([C@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@@H]1OCc1ccc(OC)cc1
InChIInChI=1S/C72H76O12/c1-3-43-76-66-65(79-47-56-31-17-7-18-32-56)67(80-48-57-33-19-8-20-34-57)70(82-50-59-37-23-10-24-38-59)72(73,69(66)83-51-60-39-41-61(74-2)42-40-60)71-68(81-49-58-35-21-9-22-36-58)64(78-46-55-29-15-6-16-30-55)63(77-45-54-27-13-5-14-28-54)62(84-71)52-75-44-53-25-11-4-12-26-53/h3-42,62-71,73H,1,43-52H2,2H3/t62-,63-,64+,65+,66+,67-,68+,69-,70+,71+,72-/m1/s1
InChIKeyVFWIXRNCRMLHBO-KGNZELETSA-N
XLogP12.39
TPSA121.76 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001133.39
LogP ≤ 512.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2R,3S,4S,5R,6S)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-prop-2-enoxy-1-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]cyclohexan-1-ol with MolForge

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Related Compounds

(2R,3S,4S,5R,6R)-2-[(1R,2R,3S,4S,5R,6S)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-prop-2-enoxycyclohexyl]oxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11217034
(2S,3S,4R,5R,6R)-2-ethenyl-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 25169660
1-methoxy-4-[[(1R,2R,3S,4S,5R,6S)-2,4,5-tris(phenylmethoxy)-3,6-bis(prop-2-enoxy)cyclohexyl]oxymethyl]benzene
CID 10604284
1-methoxy-4-[[(1S,2R,3R,4S,5S,6R)-2,3,6-tris(phenylmethoxy)-4,5-bis(prop-2-enoxy)cyclohexyl]oxymethyl]benzene
CID 11966709
(2S,3R,4S,5R,6R)-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 171125035
(2S,3R,4S,5S,6R)-2-fluoro-4-[(4-methoxyphenyl)methoxy]-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10951949
[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-6-(4-methoxyphenoxy)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,5-bis(phenylmethoxy)-4-prop-2-enoxyoxan-2-yl]methanol
CID 10898315
(2R,3R,4R,5S,6R)-5-[(4-methoxyphenyl)methoxy]-N-phenyl-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-amine
CID 100969791
(2R,3R,4S,5R,6S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5,6-bis(prop-2-enoxy)oxane
CID 67465607
(1S,2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-5,6-bis(phenylmethoxy)-4-prop-2-enoxycyclohexane-1,2-diol
CID 11060387
(1S,2S,3S,4S,5S,6R)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-prop-2-enoxycyclohexan-1-ol
CID 46845459
(2R,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3,4,5,6-tetrakis(phenylmethoxy)oxane
CID 10887663

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4S,5R,6S)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-prop-2-enoxy-1-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]cyclohexan-1-ol?
The IUPAC name of (1R,2R,3S,4S,5R,6S)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-prop-2-enoxy-1-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]cyclohexan-1-ol (CID 101361198) is (1R,2R,3S,4S,5R,6S)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-prop-2-enoxy-1-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]cyclohexan-1-ol.
What is the SMILES notation for (1R,2R,3S,4S,5R,6S)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-prop-2-enoxy-1-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]cyclohexan-1-ol?
The canonical SMILES for (1R,2R,3S,4S,5R,6S)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-prop-2-enoxy-1-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]cyclohexan-1-ol is C=CCO[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@](O)([C@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@@H]1OCc1ccc(OC)cc1.
What is the InChIKey of (1R,2R,3S,4S,5R,6S)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-prop-2-enoxy-1-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]cyclohexan-1-ol?
The InChIKey is VFWIXRNCRMLHBO-KGNZELETSA-N. The full InChI is InChI=1S/C72H76O12/c1-3-43-76-66-65(79-47-56-31-17-7-18-32-56)67(80-48-57-33-19-8-20-34-57)70(82-50-59-37-23-10-24-38-59)72(73,69(66)83-51-60-39-41-61(74-2)42-40-60)71-68(81-49-58-35-21-9-22-36-58)64(78-46-55-29-15-6-16-30-55)63(77-45-54-27-13-5-14-28-54)62(84-71)52-75-44-53-25-11-4-12-26-53/h3-42,62-71,73H,1,43-52H2,2H3/t62-,63-,64+,65+,66+,67-,68+,69-,70+,71+,72-/m1/s1.
What are the key properties of (1R,2R,3S,4S,5R,6S)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-prop-2-enoxy-1-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]cyclohexan-1-ol?
(1R,2R,3S,4S,5R,6S)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-prop-2-enoxy-1-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]cyclohexan-1-ol has a molecular weight of 1133.39 g/mol, XLogP of 12.39, 30 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4S,5R,6S)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-prop-2-enoxy-1-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]cyclohexan-1-ol is sourced from PubChem (CID 101361198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).