(2S,4R)-1-[2-[(2S,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-phenylmethoxypentyl]-1,3-dithian-2-yl]-4-[tert-butyl(dimethyl)silyl]oxy-6-methylideneoctan-2-ol

C43H82O5S2Si3 — CID 11491353

IUPAC(2S,4R)-1-[2-[(2S,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-phenylmethoxypentyl]-1,3-dithian-2-yl]-4-[tert-butyl(dimethyl)silyl]oxy-6-methylideneoctan-2-ol
SMILESC=C(CC)C[C@H](C[C@H](O)CC1(C[C@H](C[C@H](COCc2ccccc2)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)SCCCS1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C43H82O5S2Si3/c1-18-34(2)27-37(46-51(12,13)40(3,4)5)28-36(44)30-43(49-25-22-26-50-43)31-38(47-52(14,15)41(6,7)8)29-39(48-53(16,17)42(9,10)11)33-45-32-35-23-20-19-21-24-35/h19-21,23-24,36-39,44H,2,18,22,25-33H2,1,3-17H3/t36-,37+,38-,39+/m0/s1
InChIKeyYARCWHVWWBDKNH-FHEXXAODSA-N
MW827.52 g/mol
LogP13.22
Rot. Bonds21

About (2S,4R)-1-[2-[(2S,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-phenylmethoxypentyl]-1,3-dithian-2-yl]-4-[tert-butyl(dimethyl)silyl]oxy-6-methylideneoctan-2-ol

(2S,4R)-1-[2-[(2S,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-phenylmethoxypentyl]-1,3-dithian-2-yl]-4-[tert-butyl(dimethyl)silyl]oxy-6-methylideneoctan-2-ol (PubChem CID 11491353) has the molecular formula C43H82O5S2Si3 and a molecular weight of 827.52 g/mol. Its IUPAC name is (2S,4R)-1-[2-[(2S,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-phenylmethoxypentyl]-1,3-dithian-2-yl]-4-[tert-butyl(dimethyl)silyl]oxy-6-methylideneoctan-2-ol.

Molecular Properties

Compound Name(2S,4R)-1-[2-[(2S,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-phenylmethoxypentyl]-1,3-dithian-2-yl]-4-[tert-butyl(dimethyl)silyl]oxy-6-methylideneoctan-2-ol
PubChem CID11491353
Molecular FormulaC43H82O5S2Si3
Molecular Weight827.52 g/mol
Exact Mass826.49
IUPAC Name(2S,4R)-1-[2-[(2S,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-phenylmethoxypentyl]-1,3-dithian-2-yl]-4-[tert-butyl(dimethyl)silyl]oxy-6-methylideneoctan-2-ol
SMILESC=C(CC)C[C@H](C[C@H](O)CC1(C[C@H](C[C@H](COCc2ccccc2)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)SCCCS1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C43H82O5S2Si3/c1-18-34(2)27-37(46-51(12,13)40(3,4)5)28-36(44)30-43(49-25-22-26-50-43)31-38(47-52(14,15)41(6,7)8)29-39(48-53(16,17)42(9,10)11)33-45-32-35-23-20-19-21-24-35/h19-21,23-24,36-39,44H,2,18,22,25-33H2,1,3-17H3/t36-,37+,38-,39+/m0/s1
InChIKeyYARCWHVWWBDKNH-FHEXXAODSA-N
XLogP13.22
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.52
LogP ≤ 513.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,4R)-1-[2-[(2S,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-phenylmethoxypentyl]-1,3-dithian-2-yl]-4-[tert-butyl(dimethyl)silyl]oxy-6-methylideneoctan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[(2S,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-phenylmethoxypentyl]-1,3-dithian-2-yl]-4-[tert-butyl(dimethyl)silyl]oxy-6-methylideneoctan-2-ol?
The IUPAC name of (2S,4R)-1-[2-[(2S,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-phenylmethoxypentyl]-1,3-dithian-2-yl]-4-[tert-butyl(dimethyl)silyl]oxy-6-methylideneoctan-2-ol (CID 11491353) is (2S,4R)-1-[2-[(2S,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-phenylmethoxypentyl]-1,3-dithian-2-yl]-4-[tert-butyl(dimethyl)silyl]oxy-6-methylideneoctan-2-ol.
What is the SMILES notation for (2S,4R)-1-[2-[(2S,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-phenylmethoxypentyl]-1,3-dithian-2-yl]-4-[tert-butyl(dimethyl)silyl]oxy-6-methylideneoctan-2-ol?
The canonical SMILES for (2S,4R)-1-[2-[(2S,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-phenylmethoxypentyl]-1,3-dithian-2-yl]-4-[tert-butyl(dimethyl)silyl]oxy-6-methylideneoctan-2-ol is C=C(CC)C[C@H](C[C@H](O)CC1(C[C@H](C[C@H](COCc2ccccc2)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)SCCCS1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2S,4R)-1-[2-[(2S,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-phenylmethoxypentyl]-1,3-dithian-2-yl]-4-[tert-butyl(dimethyl)silyl]oxy-6-methylideneoctan-2-ol?
The InChIKey is YARCWHVWWBDKNH-FHEXXAODSA-N. The full InChI is InChI=1S/C43H82O5S2Si3/c1-18-34(2)27-37(46-51(12,13)40(3,4)5)28-36(44)30-43(49-25-22-26-50-43)31-38(47-52(14,15)41(6,7)8)29-39(48-53(16,17)42(9,10)11)33-45-32-35-23-20-19-21-24-35/h19-21,23-24,36-39,44H,2,18,22,25-33H2,1,3-17H3/t36-,37+,38-,39+/m0/s1.
What are the key properties of (2S,4R)-1-[2-[(2S,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-phenylmethoxypentyl]-1,3-dithian-2-yl]-4-[tert-butyl(dimethyl)silyl]oxy-6-methylideneoctan-2-ol?
(2S,4R)-1-[2-[(2S,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-phenylmethoxypentyl]-1,3-dithian-2-yl]-4-[tert-butyl(dimethyl)silyl]oxy-6-methylideneoctan-2-ol has a molecular weight of 827.52 g/mol, XLogP of 13.22, 21 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[(2S,4R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-phenylmethoxypentyl]-1,3-dithian-2-yl]-4-[tert-butyl(dimethyl)silyl]oxy-6-methylideneoctan-2-ol is sourced from PubChem (CID 11491353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).