(3R,6S)-4,5-dibutoxy-2-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-6-methoxyoxan-3-ol

C31H48O6Si — CID 71103971

IUPAC(3R,6S)-4,5-dibutoxy-2-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-6-methoxyoxan-3-ol
SMILESCCCCOC1C(OCCCC)[C@H](O)C(CCC(C)(C)[Si](O)(c2ccccc2)c2ccccc2)O[C@@H]1OC
InChIInChI=1S/C31H48O6Si/c1-6-8-22-35-28-27(32)26(37-30(34-5)29(28)36-23-9-7-2)20-21-31(3,4)38(33,24-16-12-10-13-17-24)25-18-14-11-15-19-25/h10-19,26-30,32-33H,6-9,20-23H2,1-5H3/t26?,27-,28?,29?,30+/m1/s1
InChIKeyUESCACVRXTZVIU-SKFMPKQFSA-N
MW544.81 g/mol
LogP4.40
Rot. Bonds15

About (3R,6S)-4,5-dibutoxy-2-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-6-methoxyoxan-3-ol

(3R,6S)-4,5-dibutoxy-2-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-6-methoxyoxan-3-ol (PubChem CID 71103971) has the molecular formula C31H48O6Si and a molecular weight of 544.81 g/mol. Its IUPAC name is (3R,6S)-4,5-dibutoxy-2-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-6-methoxyoxan-3-ol.

Molecular Properties

Compound Name(3R,6S)-4,5-dibutoxy-2-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-6-methoxyoxan-3-ol
PubChem CID71103971
Molecular FormulaC31H48O6Si
Molecular Weight544.81 g/mol
Exact Mass544.32
IUPAC Name(3R,6S)-4,5-dibutoxy-2-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-6-methoxyoxan-3-ol
SMILESCCCCOC1C(OCCCC)[C@H](O)C(CCC(C)(C)[Si](O)(c2ccccc2)c2ccccc2)O[C@@H]1OC
InChIInChI=1S/C31H48O6Si/c1-6-8-22-35-28-27(32)26(37-30(34-5)29(28)36-23-9-7-2)20-21-31(3,4)38(33,24-16-12-10-13-17-24)25-18-14-11-15-19-25/h10-19,26-30,32-33H,6-9,20-23H2,1-5H3/t26?,27-,28?,29?,30+/m1/s1
InChIKeyUESCACVRXTZVIU-SKFMPKQFSA-N
XLogP4.40
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.81
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (3R,6S)-4,5-dibutoxy-2-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-6-methoxyoxan-3-ol with MolForge

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Related Compounds

(3R,4S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,6-dimethoxy-5-phenylmethoxyoxan-3-ol;(3R,4S,6S)-2-ethyl-4,6-dimethoxy-5-phenylmethoxyoxan-3-ol
CID 91336528
(2R,3R,4S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxyoxane-3,4,5-triol
CID 11059112
(2S,3R,4R,5S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxyoxane-3,4,5-triol
CID 124925214
2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxyoxane-3,4,5-triol
CID 3319542
(2R,3S,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[2-[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethynyl]-4,5-bis(phenylmethoxy)oxan-3-ol
CID 102329909
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol
CID 102185522
(2R,3R,4S,5R,6S)-2-(cyclopentyloxymethyl)-6-methoxy-4,5-di(tetradecoxy)oxan-3-ol
CID 25223006
[(3S,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-methoxyoxolan-3-yl] benzoate
CID 166444221
hydroxy-(2-methyl-4-piperidin-4-ylbutan-2-yl)-diphenylsilane
CID 171400301
(2R,3R,4S,5R,6R,7R)-5,6-dibutoxy-7-(butoxymethyl)-2-methoxyoxepane-3,4-diol
CID 71171695
(2S,3R,4R,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-3,5-dimethyloxan-4-ol
CID 10938882
hydroxy-(2-methyl-13-nonoxytridec-10-yn-2-yl)-diphenylsilane
CID 70879858

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-4,5-dibutoxy-2-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-6-methoxyoxan-3-ol?
The IUPAC name of (3R,6S)-4,5-dibutoxy-2-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-6-methoxyoxan-3-ol (CID 71103971) is (3R,6S)-4,5-dibutoxy-2-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-6-methoxyoxan-3-ol.
What is the SMILES notation for (3R,6S)-4,5-dibutoxy-2-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-6-methoxyoxan-3-ol?
The canonical SMILES for (3R,6S)-4,5-dibutoxy-2-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-6-methoxyoxan-3-ol is CCCCOC1C(OCCCC)[C@H](O)C(CCC(C)(C)[Si](O)(c2ccccc2)c2ccccc2)O[C@@H]1OC.
What is the InChIKey of (3R,6S)-4,5-dibutoxy-2-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-6-methoxyoxan-3-ol?
The InChIKey is UESCACVRXTZVIU-SKFMPKQFSA-N. The full InChI is InChI=1S/C31H48O6Si/c1-6-8-22-35-28-27(32)26(37-30(34-5)29(28)36-23-9-7-2)20-21-31(3,4)38(33,24-16-12-10-13-17-24)25-18-14-11-15-19-25/h10-19,26-30,32-33H,6-9,20-23H2,1-5H3/t26?,27-,28?,29?,30+/m1/s1.
What are the key properties of (3R,6S)-4,5-dibutoxy-2-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-6-methoxyoxan-3-ol?
(3R,6S)-4,5-dibutoxy-2-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-6-methoxyoxan-3-ol has a molecular weight of 544.81 g/mol, XLogP of 4.40, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-4,5-dibutoxy-2-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-6-methoxyoxan-3-ol is sourced from PubChem (CID 71103971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).