(2S,3R,4S,5S,6S)-2-(4-methoxyphenyl)peroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-ol

C27H30O7 — CID 102044692

IUPAC(2S,3R,4S,5S,6S)-2-(4-methoxyphenyl)peroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-ol
SMILESCOc1ccc(OO[C@@H]2O[C@@H](C)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H]2O)cc1
InChIInChI=1S/C27H30O7/c1-19-25(30-17-20-9-5-3-6-10-20)26(31-18-21-11-7-4-8-12-21)24(28)27(32-19)34-33-23-15-13-22(29-2)14-16-23/h3-16,19,24-28H,17-18H2,1-2H3/t19-,24+,25-,26-,27-/m0/s1
InChIKeyXWVCTYFBXMYYGY-AMHVUCMBSA-N
MW466.53 g/mol
LogP4.28
Rot. Bonds10

About (2S,3R,4S,5S,6S)-2-(4-methoxyphenyl)peroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-ol

(2S,3R,4S,5S,6S)-2-(4-methoxyphenyl)peroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-ol (PubChem CID 102044692) has the molecular formula C27H30O7 and a molecular weight of 466.53 g/mol. Its IUPAC name is (2S,3R,4S,5S,6S)-2-(4-methoxyphenyl)peroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-ol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6S)-2-(4-methoxyphenyl)peroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-ol
PubChem CID102044692
Molecular FormulaC27H30O7
Molecular Weight466.53 g/mol
Exact Mass466.20
IUPAC Name(2S,3R,4S,5S,6S)-2-(4-methoxyphenyl)peroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-ol
SMILESCOc1ccc(OO[C@@H]2O[C@@H](C)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H]2O)cc1
InChIInChI=1S/C27H30O7/c1-19-25(30-17-20-9-5-3-6-10-20)26(31-18-21-11-7-4-8-12-21)24(28)27(32-19)34-33-23-15-13-22(29-2)14-16-23/h3-16,19,24-28H,17-18H2,1-2H3/t19-,24+,25-,26-,27-/m0/s1
InChIKeyXWVCTYFBXMYYGY-AMHVUCMBSA-N
XLogP4.28
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4S,5S,6S)-5-[(4-methoxyphenyl)methoxy]-6-methyl-2,4-bis(phenylmethoxy)oxan-3-ol
CID 102237778
(2S,3R,4S,5S,6S)-2-methoxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-ol
CID 10808327
(2S,3R,4R,5R,6S)-2-(4-methoxyphenoxy)-6-methyl-3,5-bis(phenylmethoxy)oxan-4-ol
CID 25178075
(3R,4R,5S,6S)-4-[(4-methoxyphenyl)methoxy]-6-methyl-3,5-bis(phenylmethoxy)oxan-2-ol
CID 11762365
(2S,3R,4S,5S,6S)-2-[(2R,3S,4S,5R,6R)-6-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-[(4-methoxyphenyl)methoxy]-6-methyl-4-phenylmethoxyoxan-3-ol
CID 171126595
(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
(2R,3R,4R,5S,6S)-3-fluoro-2-methoxy-6-methyl-5-phenylmethoxyoxan-4-ol
CID 14052144
(2R,3R,4S,5R,6S)-2-methoxy-6-methyl-5-phenylmethoxyoxane-3,4-diol
CID 1284354
6-methyl-2-[6-methyl-2,4,5-tris(phenylmethoxy)oxan-3-yl]oxy-5-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4-phenylmethoxyoxan-3-ol
CID 163088861
(2R,3S,4S,5R,6R)-2-methyl-3,5,6-tris(phenylmethoxy)oxan-4-ol
CID 11080578
(2S,3S,4R,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-methoxy-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-6-methyl-5-phenylmethoxy-4-prop-2-enoxyoxan-3-ol
CID 11498271

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6S)-2-(4-methoxyphenyl)peroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-ol?
The IUPAC name of (2S,3R,4S,5S,6S)-2-(4-methoxyphenyl)peroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-ol (CID 102044692) is (2S,3R,4S,5S,6S)-2-(4-methoxyphenyl)peroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-ol.
What is the SMILES notation for (2S,3R,4S,5S,6S)-2-(4-methoxyphenyl)peroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-ol?
The canonical SMILES for (2S,3R,4S,5S,6S)-2-(4-methoxyphenyl)peroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-ol is COc1ccc(OO[C@@H]2O[C@@H](C)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H]2O)cc1.
What is the InChIKey of (2S,3R,4S,5S,6S)-2-(4-methoxyphenyl)peroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-ol?
The InChIKey is XWVCTYFBXMYYGY-AMHVUCMBSA-N. The full InChI is InChI=1S/C27H30O7/c1-19-25(30-17-20-9-5-3-6-10-20)26(31-18-21-11-7-4-8-12-21)24(28)27(32-19)34-33-23-15-13-22(29-2)14-16-23/h3-16,19,24-28H,17-18H2,1-2H3/t19-,24+,25-,26-,27-/m0/s1.
What are the key properties of (2S,3R,4S,5S,6S)-2-(4-methoxyphenyl)peroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-ol?
(2S,3R,4S,5S,6S)-2-(4-methoxyphenyl)peroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-ol has a molecular weight of 466.53 g/mol, XLogP of 4.28, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6S)-2-(4-methoxyphenyl)peroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-ol is sourced from PubChem (CID 102044692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).