1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene

C51H54O9 — CID 11764294

IUPAC1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
SMILESCOc1ccc(CO[C@H]2[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccc(OC)cc3)[C@@H](OCc3ccc(OC)cc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C51H54O9/c1-52-43-25-19-40(20-26-43)34-58-49-46(55-31-37-13-7-4-8-14-37)47(56-32-38-15-9-5-10-16-38)50(59-35-41-21-27-44(53-2)28-22-41)51(48(49)57-33-39-17-11-6-12-18-39)60-36-42-23-29-45(54-3)30-24-42/h4-30,46-51H,31-36H2,1-3H3/t46-,47+,48-,49+,50+,51+/m1/s1
InChIKeyKBEFPMVEBLQQSN-YJZATJJDSA-N
MW810.98 g/mol
LogP9.54
Rot. Bonds21

About 1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene

1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene (PubChem CID 11764294) has the molecular formula C51H54O9 and a molecular weight of 810.98 g/mol. Its IUPAC name is 1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene.

Molecular Properties

Compound Name1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
PubChem CID11764294
Molecular FormulaC51H54O9
Molecular Weight810.98 g/mol
Exact Mass810.38
IUPAC Name1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
SMILESCOc1ccc(CO[C@H]2[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccc(OC)cc3)[C@@H](OCc3ccc(OC)cc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C51H54O9/c1-52-43-25-19-40(20-26-43)34-58-49-46(55-31-37-13-7-4-8-14-37)47(56-32-38-15-9-5-10-16-38)50(59-35-41-21-27-44(53-2)28-22-41)51(48(49)57-33-39-17-11-6-12-18-39)60-36-42-23-29-45(54-3)30-24-42/h4-30,46-51H,31-36H2,1-3H3/t46-,47+,48-,49+,50+,51+/m1/s1
InChIKeyKBEFPMVEBLQQSN-YJZATJJDSA-N
XLogP9.54
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.98
LogP ≤ 59.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene with MolForge

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Related Compounds

(1S,2S,3R,4R,5S,6S)-2-[(4-methoxyphenyl)methoxy]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
CID 11039611
(1R,3S,4R,6R)-5-[(4-methoxyphenyl)methoxy]-2,4,6-tris(phenylmethoxy)cyclohexane-1,3-diol
CID 11071884
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
(1S,2R,3S,4S,5R)-2,3-bis[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)cyclopentane-1-carbaldehyde
CID 10579163
(1R,2R,3S,4R,5R,6S)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)cyclohexan-1-ol
CID 11734590
[3,5-bis[bis(phenylmethoxy)phosphinothioyloxy]-2,4,6-tris[(4-methoxyphenyl)methoxy]cyclohexyl]oxy-bis(phenylmethoxy)-sulfanylidene-λ5-phosphane
CID 10329091
(3R,4R,5S,6S)-4-[(4-methoxyphenyl)methoxy]-6-methyl-3,5-bis(phenylmethoxy)oxan-2-ol
CID 11762365
dibenzyl [(1S,2S,3R,4R,5S,6R)-3-[(4-methoxyphenyl)methoxy]-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] phosphate
CID 11216804
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
(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

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene?
The IUPAC name of 1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene (CID 11764294) is 1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene.
What is the SMILES notation for 1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene?
The canonical SMILES for 1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene is COc1ccc(CO[C@H]2[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccc(OC)cc3)[C@@H](OCc3ccc(OC)cc3)[C@@H]2OCc2ccccc2)cc1.
What is the InChIKey of 1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene?
The InChIKey is KBEFPMVEBLQQSN-YJZATJJDSA-N. The full InChI is InChI=1S/C51H54O9/c1-52-43-25-19-40(20-26-43)34-58-49-46(55-31-37-13-7-4-8-14-37)47(56-32-38-15-9-5-10-16-38)50(59-35-41-21-27-44(53-2)28-22-41)51(48(49)57-33-39-17-11-6-12-18-39)60-36-42-23-29-45(54-3)30-24-42/h4-30,46-51H,31-36H2,1-3H3/t46-,47+,48-,49+,50+,51+/m1/s1.
What are the key properties of 1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene?
1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene has a molecular weight of 810.98 g/mol, XLogP of 9.54, 21 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene is sourced from PubChem (CID 11764294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).