(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

C72H76O12 — CID 11217034

IUPAC(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
SMILESC=CCO[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](O[C@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@@H]1OCc1ccc(OC)cc1
InChIInChI=1S/C72H76O12/c1-3-43-75-65-66(78-47-56-31-17-7-18-32-56)67(79-48-57-33-19-8-20-34-57)69(80-49-58-35-21-9-22-36-58)70(68(65)81-51-60-39-41-61(73-2)42-40-60)84-72-71(82-50-59-37-23-10-24-38-59)64(77-46-55-29-15-6-16-30-55)63(76-45-54-27-13-5-14-28-54)62(83-72)52-74-44-53-25-11-4-12-26-53/h3-42,62-72H,1,43-52H2,2H3/t62-,63-,64+,65+,66+,67-,68-,69+,70-,71+,72-/m1/s1
InChIKeyRVIDDTXMYCLYKP-HHAOSMBFSA-N
MW1133.39 g/mol
LogP13.00
Rot. Bonds31

About (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

(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 (PubChem CID 11217034) has the molecular formula C72H76O12 and a molecular weight of 1133.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11217034
Molecular FormulaC72H76O12
Molecular Weight1133.39 g/mol
Exact Mass1132.53
IUPAC Name(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
SMILESC=CCO[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](O[C@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@@H]1OCc1ccc(OC)cc1
InChIInChI=1S/C72H76O12/c1-3-43-75-65-66(78-47-56-31-17-7-18-32-56)67(79-48-57-33-19-8-20-34-57)69(80-49-58-35-21-9-22-36-58)70(68(65)81-51-60-39-41-61(73-2)42-40-60)84-72-71(82-50-59-37-23-10-24-38-59)64(77-46-55-29-15-6-16-30-55)63(76-45-54-27-13-5-14-28-54)62(83-72)52-74-44-53-25-11-4-12-26-53/h3-42,62-72H,1,43-52H2,2H3/t62-,63-,64+,65+,66+,67-,68-,69+,70-,71+,72-/m1/s1
InChIKeyRVIDDTXMYCLYKP-HHAOSMBFSA-N
XLogP13.00
TPSA110.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds31
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001133.39
LogP ≤ 513.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

[(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
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-prop-2-enoxyoxane
CID 11804008
(2S,3S,4R,5R)-2-methoxy-5-[(4-methoxyphenyl)methoxymethyl]-3-[(2S,3S,4R,5R)-5-[(4-methoxyphenyl)methoxymethyl]-3,4-bis(phenylmethoxy)oxolan-2-yl]oxy-4-phenylmethoxyoxolane
CID 46895701
(2R,3R,4S,5R,6S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5,6-bis(prop-2-enoxy)oxane
CID 67465607
(2S,3S,4R,5R,6R)-2-ethenyl-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 25169660
(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
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5S,6S)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-3,4-bis[(4-methoxyphenyl)methoxy]-5-phenylmethoxy-6-(phenylmethoxymethyl)oxane
CID 100969790
(2S,3R,4S,5S,6R)-2-fluoro-4-[(4-methoxyphenyl)methoxy]-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10951949
(2R,3R,4R,5S,6R)-5-[(4-methoxyphenyl)methoxy]-N-phenyl-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-amine
CID 100969791
(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
(2S,3S,4R,5R,6R)-4-[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]oxy-2-methyl-3,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane
CID 11479816
(2R,3S,4S,5R,6R)-4-[(4-methoxyphenyl)methoxy]-3,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[[(2R,3R,4R)-4-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-3-yl]oxy]oxane
CID 10605684

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCO[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](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 (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?
The InChIKey is RVIDDTXMYCLYKP-HHAOSMBFSA-N. The full InChI is InChI=1S/C72H76O12/c1-3-43-75-65-66(78-47-56-31-17-7-18-32-56)67(79-48-57-33-19-8-20-34-57)69(80-49-58-35-21-9-22-36-58)70(68(65)81-51-60-39-41-61(73-2)42-40-60)84-72-71(82-50-59-37-23-10-24-38-59)64(77-46-55-29-15-6-16-30-55)63(76-45-54-27-13-5-14-28-54)62(83-72)52-74-44-53-25-11-4-12-26-53/h3-42,62-72H,1,43-52H2,2H3/t62-,63-,64+,65+,66+,67-,68-,69+,70-,71+,72-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 1133.39 g/mol, XLogP of 13.00, 31 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11217034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).