(1R,3S,4R,6R)-5-[(4-methoxyphenyl)methoxy]-2,4,6-tris(phenylmethoxy)cyclohexane-1,3-diol

C35H38O7 — CID 11071884

IUPAC(1R,3S,4R,6R)-5-[(4-methoxyphenyl)methoxy]-2,4,6-tris(phenylmethoxy)cyclohexane-1,3-diol
SMILESCOc1ccc(COC2[C@H](OCc3ccccc3)C(O)C(OCc3ccccc3)[C@H](O)[C@H]2OCc2ccccc2)cc1
InChIInChI=1S/C35H38O7/c1-38-29-19-17-28(18-20-29)24-42-35-33(40-22-26-13-7-3-8-14-26)30(36)32(39-21-25-11-5-2-6-12-25)31(37)34(35)41-23-27-15-9-4-10-16-27/h2-20,30-37H,21-24H2,1H3/t30-,31?,32?,33+,34+,35?/m0/s1
InChIKeyGXBVLQSRATUSHE-MMVQOOLJSA-N
MW570.68 g/mol
LogP5.07
Rot. Bonds13

About (1R,3S,4R,6R)-5-[(4-methoxyphenyl)methoxy]-2,4,6-tris(phenylmethoxy)cyclohexane-1,3-diol

(1R,3S,4R,6R)-5-[(4-methoxyphenyl)methoxy]-2,4,6-tris(phenylmethoxy)cyclohexane-1,3-diol (PubChem CID 11071884) has the molecular formula C35H38O7 and a molecular weight of 570.68 g/mol. Its IUPAC name is (1R,3S,4R,6R)-5-[(4-methoxyphenyl)methoxy]-2,4,6-tris(phenylmethoxy)cyclohexane-1,3-diol.

Molecular Properties

Compound Name(1R,3S,4R,6R)-5-[(4-methoxyphenyl)methoxy]-2,4,6-tris(phenylmethoxy)cyclohexane-1,3-diol
PubChem CID11071884
Molecular FormulaC35H38O7
Molecular Weight570.68 g/mol
Exact Mass570.26
IUPAC Name(1R,3S,4R,6R)-5-[(4-methoxyphenyl)methoxy]-2,4,6-tris(phenylmethoxy)cyclohexane-1,3-diol
SMILESCOc1ccc(COC2[C@H](OCc3ccccc3)C(O)C(OCc3ccccc3)[C@H](O)[C@H]2OCc2ccccc2)cc1
InChIInChI=1S/C35H38O7/c1-38-29-19-17-28(18-20-29)24-42-35-33(40-22-26-13-7-3-8-14-26)30(36)32(39-21-25-11-5-2-6-12-25)31(37)34(35)41-23-27-15-9-4-10-16-27/h2-20,30-37H,21-24H2,1H3/t30-,31?,32?,33+,34+,35?/m0/s1
InChIKeyGXBVLQSRATUSHE-MMVQOOLJSA-N
XLogP5.07
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.68
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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
1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
CID 11764294
(1S,2S,3S,4S,5S,6R)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-prop-2-enoxycyclohexan-1-ol
CID 46845459
(1R,2R,3S,4R,5R,6S)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)cyclohexan-1-ol
CID 11734590
(1S,2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-5,6-bis(phenylmethoxy)-4-prop-2-enoxycyclohexane-1,2-diol
CID 11060387
(1S,2R,4S,5S)-6-[(4-methoxyphenyl)methoxy]cyclohexane-1,2,3,4,5-pentol
CID 91096427
(1R,2S,3R,4S,5S,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 6548176
(1S,2R,3R,4S,5R,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 101254496
(1S,2S,3R,4S,5R,6S)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 10671261
(3R,4R,5S,6S)-4-[(4-methoxyphenyl)methoxy]-6-methyl-3,5-bis(phenylmethoxy)oxan-2-ol
CID 11762365
(1S,2S,3R,4R,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 102195211
(1S,3R,4R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 59435860

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R,6R)-5-[(4-methoxyphenyl)methoxy]-2,4,6-tris(phenylmethoxy)cyclohexane-1,3-diol?
The IUPAC name of (1R,3S,4R,6R)-5-[(4-methoxyphenyl)methoxy]-2,4,6-tris(phenylmethoxy)cyclohexane-1,3-diol (CID 11071884) is (1R,3S,4R,6R)-5-[(4-methoxyphenyl)methoxy]-2,4,6-tris(phenylmethoxy)cyclohexane-1,3-diol.
What is the SMILES notation for (1R,3S,4R,6R)-5-[(4-methoxyphenyl)methoxy]-2,4,6-tris(phenylmethoxy)cyclohexane-1,3-diol?
The canonical SMILES for (1R,3S,4R,6R)-5-[(4-methoxyphenyl)methoxy]-2,4,6-tris(phenylmethoxy)cyclohexane-1,3-diol is COc1ccc(COC2[C@H](OCc3ccccc3)C(O)C(OCc3ccccc3)[C@H](O)[C@H]2OCc2ccccc2)cc1.
What is the InChIKey of (1R,3S,4R,6R)-5-[(4-methoxyphenyl)methoxy]-2,4,6-tris(phenylmethoxy)cyclohexane-1,3-diol?
The InChIKey is GXBVLQSRATUSHE-MMVQOOLJSA-N. The full InChI is InChI=1S/C35H38O7/c1-38-29-19-17-28(18-20-29)24-42-35-33(40-22-26-13-7-3-8-14-26)30(36)32(39-21-25-11-5-2-6-12-25)31(37)34(35)41-23-27-15-9-4-10-16-27/h2-20,30-37H,21-24H2,1H3/t30-,31?,32?,33+,34+,35?/m0/s1.
What are the key properties of (1R,3S,4R,6R)-5-[(4-methoxyphenyl)methoxy]-2,4,6-tris(phenylmethoxy)cyclohexane-1,3-diol?
(1R,3S,4R,6R)-5-[(4-methoxyphenyl)methoxy]-2,4,6-tris(phenylmethoxy)cyclohexane-1,3-diol has a molecular weight of 570.68 g/mol, XLogP of 5.07, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R,6R)-5-[(4-methoxyphenyl)methoxy]-2,4,6-tris(phenylmethoxy)cyclohexane-1,3-diol is sourced from PubChem (CID 11071884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).