(3S,6S)-6-methoxy-3-methyl-3-[(2S)-oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane

C34H42O7 — CID 134831014

IUPAC(3S,6S)-6-methoxy-3-methyl-3-[(2S)-oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
SMILESCO[C@H]1OC(COCc2ccccc2)[C@](C)(O[C@H]2CCCCO2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C34H42O7/c1-34(41-30-20-12-13-21-37-30)29(25-36-22-26-14-6-3-7-15-26)40-33(35-2)31(38-23-27-16-8-4-9-17-27)32(34)39-24-28-18-10-5-11-19-28/h3-11,14-19,29-33H,12-13,20-25H2,1-2H3/t29?,30-,31?,32?,33-,34-/m0/s1
InChIKeySRNXHQBGKLZLME-VUTVIYIHSA-N
MW562.70 g/mol
LogP6.05
Rot. Bonds13

About (3S,6S)-6-methoxy-3-methyl-3-[(2S)-oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane

(3S,6S)-6-methoxy-3-methyl-3-[(2S)-oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane (PubChem CID 134831014) has the molecular formula C34H42O7 and a molecular weight of 562.70 g/mol. Its IUPAC name is (3S,6S)-6-methoxy-3-methyl-3-[(2S)-oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane.

Molecular Properties

Compound Name(3S,6S)-6-methoxy-3-methyl-3-[(2S)-oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
PubChem CID134831014
Molecular FormulaC34H42O7
Molecular Weight562.70 g/mol
Exact Mass562.29
IUPAC Name(3S,6S)-6-methoxy-3-methyl-3-[(2S)-oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane
SMILESCO[C@H]1OC(COCc2ccccc2)[C@](C)(O[C@H]2CCCCO2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C34H42O7/c1-34(41-30-20-12-13-21-37-30)29(25-36-22-26-14-6-3-7-15-26)40-33(35-2)31(38-23-27-16-8-4-9-17-27)32(34)39-24-28-18-10-5-11-19-28/h3-11,14-19,29-33H,12-13,20-25H2,1-2H3/t29?,30-,31?,32?,33-,34-/m0/s1
InChIKeySRNXHQBGKLZLME-VUTVIYIHSA-N
XLogP6.05
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.70
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R,5R)-2-[(3R,6S)-6-methoxy-3-methyl-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 134831006
(3S,6S)-3-butyl-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-ol
CID 134830931
(3aS,5S,6R,6aS)-2,2-dimethyl-5-(oxan-2-yloxymethyl)-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 101398805
(2S,3R,4R,5R)-2,3-dimethoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane
CID 59796294
(2S,3S,4S,5S)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66509215
(1S,3S,4S,7R,8R)-3-methoxy-8-(oxan-2-yloxy)-7-phenylmethoxy-2-oxa-5-thiabicyclo[2.2.2]octane
CID 11132301
2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]oxane
CID 165126969
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]oxane
CID 162640826
(2S,3R,4R,5S)-3-fluoro-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane
CID 118336610
(2S,3S,4S,5R,6R)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxane
CID 101466652
(3R,4R,5R)-3-fluoro-2-methoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane
CID 126693162
(2S,3R,4S,5R,6R)-2-[[(2R,3R,4R,5R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 100914116

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-6-methoxy-3-methyl-3-[(2S)-oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane?
The IUPAC name of (3S,6S)-6-methoxy-3-methyl-3-[(2S)-oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane (CID 134831014) is (3S,6S)-6-methoxy-3-methyl-3-[(2S)-oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane.
What is the SMILES notation for (3S,6S)-6-methoxy-3-methyl-3-[(2S)-oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane?
The canonical SMILES for (3S,6S)-6-methoxy-3-methyl-3-[(2S)-oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane is CO[C@H]1OC(COCc2ccccc2)[C@](C)(O[C@H]2CCCCO2)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of (3S,6S)-6-methoxy-3-methyl-3-[(2S)-oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane?
The InChIKey is SRNXHQBGKLZLME-VUTVIYIHSA-N. The full InChI is InChI=1S/C34H42O7/c1-34(41-30-20-12-13-21-37-30)29(25-36-22-26-14-6-3-7-15-26)40-33(35-2)31(38-23-27-16-8-4-9-17-27)32(34)39-24-28-18-10-5-11-19-28/h3-11,14-19,29-33H,12-13,20-25H2,1-2H3/t29?,30-,31?,32?,33-,34-/m0/s1.
What are the key properties of (3S,6S)-6-methoxy-3-methyl-3-[(2S)-oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane?
(3S,6S)-6-methoxy-3-methyl-3-[(2S)-oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane has a molecular weight of 562.70 g/mol, XLogP of 6.05, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-6-methoxy-3-methyl-3-[(2S)-oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxane is sourced from PubChem (CID 134831014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).