(3S,4R,5S)-3,4-bis[(4-methoxyphenyl)methoxy]-5-[(4-methoxyphenyl)methoxymethyl]oxolan-2-ol

C29H34O8 — CID 58747828

IUPAC(3S,4R,5S)-3,4-bis[(4-methoxyphenyl)methoxy]-5-[(4-methoxyphenyl)methoxymethyl]oxolan-2-ol
SMILESCOc1ccc(COC[C@@H]2OC(O)[C@@H](OCc3ccc(OC)cc3)[C@@H]2OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C29H34O8/c1-31-23-10-4-20(5-11-23)16-34-19-26-27(35-17-21-6-12-24(32-2)13-7-21)28(29(30)37-26)36-18-22-8-14-25(33-3)15-9-22/h4-15,26-30H,16-19H2,1-3H3/t26-,27+,28-,29?/m0/s1
InChIKeyWTOCRGKJYLYLME-ALPTWIEUSA-N
MW510.58 g/mol
LogP4.12
Rot. Bonds13

About (3S,4R,5S)-3,4-bis[(4-methoxyphenyl)methoxy]-5-[(4-methoxyphenyl)methoxymethyl]oxolan-2-ol

(3S,4R,5S)-3,4-bis[(4-methoxyphenyl)methoxy]-5-[(4-methoxyphenyl)methoxymethyl]oxolan-2-ol (PubChem CID 58747828) has the molecular formula C29H34O8 and a molecular weight of 510.58 g/mol. Its IUPAC name is (3S,4R,5S)-3,4-bis[(4-methoxyphenyl)methoxy]-5-[(4-methoxyphenyl)methoxymethyl]oxolan-2-ol.

Molecular Properties

Compound Name(3S,4R,5S)-3,4-bis[(4-methoxyphenyl)methoxy]-5-[(4-methoxyphenyl)methoxymethyl]oxolan-2-ol
PubChem CID58747828
Molecular FormulaC29H34O8
Molecular Weight510.58 g/mol
Exact Mass510.23
IUPAC Name(3S,4R,5S)-3,4-bis[(4-methoxyphenyl)methoxy]-5-[(4-methoxyphenyl)methoxymethyl]oxolan-2-ol
SMILESCOc1ccc(COC[C@@H]2OC(O)[C@@H](OCc3ccc(OC)cc3)[C@@H]2OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C29H34O8/c1-31-23-10-4-20(5-11-23)16-34-19-26-27(35-17-21-6-12-24(32-2)13-7-21)28(29(30)37-26)36-18-22-8-14-25(33-3)15-9-22/h4-15,26-30H,16-19H2,1-3H3/t26-,27+,28-,29?/m0/s1
InChIKeyWTOCRGKJYLYLME-ALPTWIEUSA-N
XLogP4.12
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.58
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-3,4-bis[(4-methoxyphenyl)methoxy]-5-[(4-methoxyphenyl)methoxymethyl]oxolan-2-ol?
The IUPAC name of (3S,4R,5S)-3,4-bis[(4-methoxyphenyl)methoxy]-5-[(4-methoxyphenyl)methoxymethyl]oxolan-2-ol (CID 58747828) is (3S,4R,5S)-3,4-bis[(4-methoxyphenyl)methoxy]-5-[(4-methoxyphenyl)methoxymethyl]oxolan-2-ol.
What is the SMILES notation for (3S,4R,5S)-3,4-bis[(4-methoxyphenyl)methoxy]-5-[(4-methoxyphenyl)methoxymethyl]oxolan-2-ol?
The canonical SMILES for (3S,4R,5S)-3,4-bis[(4-methoxyphenyl)methoxy]-5-[(4-methoxyphenyl)methoxymethyl]oxolan-2-ol is COc1ccc(COC[C@@H]2OC(O)[C@@H](OCc3ccc(OC)cc3)[C@@H]2OCc2ccc(OC)cc2)cc1.
What is the InChIKey of (3S,4R,5S)-3,4-bis[(4-methoxyphenyl)methoxy]-5-[(4-methoxyphenyl)methoxymethyl]oxolan-2-ol?
The InChIKey is WTOCRGKJYLYLME-ALPTWIEUSA-N. The full InChI is InChI=1S/C29H34O8/c1-31-23-10-4-20(5-11-23)16-34-19-26-27(35-17-21-6-12-24(32-2)13-7-21)28(29(30)37-26)36-18-22-8-14-25(33-3)15-9-22/h4-15,26-30H,16-19H2,1-3H3/t26-,27+,28-,29?/m0/s1.
What are the key properties of (3S,4R,5S)-3,4-bis[(4-methoxyphenyl)methoxy]-5-[(4-methoxyphenyl)methoxymethyl]oxolan-2-ol?
(3S,4R,5S)-3,4-bis[(4-methoxyphenyl)methoxy]-5-[(4-methoxyphenyl)methoxymethyl]oxolan-2-ol has a molecular weight of 510.58 g/mol, XLogP of 4.12, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-3,4-bis[(4-methoxyphenyl)methoxy]-5-[(4-methoxyphenyl)methoxymethyl]oxolan-2-ol is sourced from PubChem (CID 58747828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).