(2R,3R,4S,6S)-3,4-dibutoxy-6-(butoxymethyl)-2-[4-chloro-3-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-5-methoxyphenyl]oxan-2-ol

C42H61ClO7Si — CID 71110675

IUPAC(2R,3R,4S,6S)-3,4-dibutoxy-6-(butoxymethyl)-2-[4-chloro-3-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-5-methoxyphenyl]oxan-2-ol
SMILESCCCCOC[C@@H]1C[C@H](OCCCC)[C@@H](OCCCC)[C@@](O)(c2cc(CCC(C)(C)[Si](O)(c3ccccc3)c3ccccc3)c(Cl)c(OC)c2)O1
InChIInChI=1S/C42H61ClO7Si/c1-7-10-25-47-31-34-30-38(48-26-11-8-2)40(49-27-12-9-3)42(44,50-34)33-28-32(39(43)37(29-33)46-6)23-24-41(4,5)51(45,35-19-15-13-16-20-35)36-21-17-14-18-22-36/h13-22,28-29,34,38,40,44-45H,7-12,23-27,30-31H2,1-6H3/t34-,38-,40+,42+/m0/s1
InChIKeyAGBNDAPFHBVJHZ-QYNGWFCQSA-N
MW741.48 g/mol
LogP7.93
Rot. Bonds21

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

(2R,3R,4S,6S)-3,4-dibutoxy-6-(butoxymethyl)-2-[4-chloro-3-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-5-methoxyphenyl]oxan-2-ol (PubChem CID 71110675) has the molecular formula C42H61ClO7Si and a molecular weight of 741.48 g/mol. Its IUPAC name is (2R,3R,4S,6S)-3,4-dibutoxy-6-(butoxymethyl)-2-[4-chloro-3-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-5-methoxyphenyl]oxan-2-ol.

Molecular Properties

Compound Name(2R,3R,4S,6S)-3,4-dibutoxy-6-(butoxymethyl)-2-[4-chloro-3-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-5-methoxyphenyl]oxan-2-ol
PubChem CID71110675
Molecular FormulaC42H61ClO7Si
Molecular Weight741.48 g/mol
Exact Mass740.39
IUPAC Name(2R,3R,4S,6S)-3,4-dibutoxy-6-(butoxymethyl)-2-[4-chloro-3-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-5-methoxyphenyl]oxan-2-ol
SMILESCCCCOC[C@@H]1C[C@H](OCCCC)[C@@H](OCCCC)[C@@](O)(c2cc(CCC(C)(C)[Si](O)(c3ccccc3)c3ccccc3)c(Cl)c(OC)c2)O1
InChIInChI=1S/C42H61ClO7Si/c1-7-10-25-47-31-34-30-38(48-26-11-8-2)40(49-27-12-9-3)42(44,50-34)33-28-32(39(43)37(29-33)46-6)23-24-41(4,5)51(45,35-19-15-13-16-20-35)36-21-17-14-18-22-36/h13-22,28-29,34,38,40,44-45H,7-12,23-27,30-31H2,1-6H3/t34-,38-,40+,42+/m0/s1
InChIKeyAGBNDAPFHBVJHZ-QYNGWFCQSA-N
XLogP7.93
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.48
LogP ≤ 57.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

(3R,4S,5R,6R)-2-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-chloro-5-methoxyphenyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 90073223
[4-[4-but-3-enyl-2-chloro-5-[(3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenyl]-2-methylbutan-2-yl]-hydroxy-diphenylsilane
CID 90454218
(3R,4S,6S)-2-[5-[1,3-benzothiazol-2-yl-[tert-butyl(dimethyl)silyl]oxymethyl]-2-butoxy-4-methylphenyl]-3,4-dibutoxy-6-(butoxymethyl)oxan-2-ol
CID 90396839
(3R,4S,5S,6R)-2-[4-chloro-3-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 90291666
(3R,6S)-4,5-dibutoxy-2-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-6-methoxyoxan-3-ol
CID 71103971
(2S,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-(1-phenylethenyl)oxan-2-ol
CID 89431555
(3R,4S,5R,6R)-3,4,5-tributoxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-hydroxyoxane-2-carbaldehyde
CID 89338417
(2S,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-[(Z)-1-phenylprop-1-enyl]oxan-2-ol
CID 89431381
dibutoxy-[3-(oxiran-2-ylmethoxy)propyl]-phenylsilane
CID 139765356
(3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-chloro-2-[difluoro(phenyl)methyl]oxane
CID 70793036
hydroxy-(2-methyl-13-nonoxytridec-10-yn-2-yl)-diphenylsilane
CID 70879858
(2S,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-[4-chloro-5-[(4-ethylphenyl)methyl]-2-methoxyphenyl]-2-prop-2-enyloxane
CID 89036733

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,6S)-3,4-dibutoxy-6-(butoxymethyl)-2-[4-chloro-3-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-5-methoxyphenyl]oxan-2-ol?
The IUPAC name of (2R,3R,4S,6S)-3,4-dibutoxy-6-(butoxymethyl)-2-[4-chloro-3-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-5-methoxyphenyl]oxan-2-ol (CID 71110675) is (2R,3R,4S,6S)-3,4-dibutoxy-6-(butoxymethyl)-2-[4-chloro-3-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-5-methoxyphenyl]oxan-2-ol.
What is the SMILES notation for (2R,3R,4S,6S)-3,4-dibutoxy-6-(butoxymethyl)-2-[4-chloro-3-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-5-methoxyphenyl]oxan-2-ol?
The canonical SMILES for (2R,3R,4S,6S)-3,4-dibutoxy-6-(butoxymethyl)-2-[4-chloro-3-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-5-methoxyphenyl]oxan-2-ol is CCCCOC[C@@H]1C[C@H](OCCCC)[C@@H](OCCCC)[C@@](O)(c2cc(CCC(C)(C)[Si](O)(c3ccccc3)c3ccccc3)c(Cl)c(OC)c2)O1.
What is the InChIKey of (2R,3R,4S,6S)-3,4-dibutoxy-6-(butoxymethyl)-2-[4-chloro-3-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-5-methoxyphenyl]oxan-2-ol?
The InChIKey is AGBNDAPFHBVJHZ-QYNGWFCQSA-N. The full InChI is InChI=1S/C42H61ClO7Si/c1-7-10-25-47-31-34-30-38(48-26-11-8-2)40(49-27-12-9-3)42(44,50-34)33-28-32(39(43)37(29-33)46-6)23-24-41(4,5)51(45,35-19-15-13-16-20-35)36-21-17-14-18-22-36/h13-22,28-29,34,38,40,44-45H,7-12,23-27,30-31H2,1-6H3/t34-,38-,40+,42+/m0/s1.
What are the key properties of (2R,3R,4S,6S)-3,4-dibutoxy-6-(butoxymethyl)-2-[4-chloro-3-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-5-methoxyphenyl]oxan-2-ol?
(2R,3R,4S,6S)-3,4-dibutoxy-6-(butoxymethyl)-2-[4-chloro-3-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-5-methoxyphenyl]oxan-2-ol has a molecular weight of 741.48 g/mol, XLogP of 7.93, 21 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,6S)-3,4-dibutoxy-6-(butoxymethyl)-2-[4-chloro-3-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-5-methoxyphenyl]oxan-2-ol is sourced from PubChem (CID 71110675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).