CID 136857572

C18H29O9SSi — CID 136857572

IUPAC—
SMILESCC(=O)OC[C@H]1O[C@@H](SCC[Si](C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C18H29O9SSi/c1-10(19)23-9-14-15(24-11(2)20)16(25-12(3)21)17(26-13(4)22)18(27-14)28-7-8-29(5)6/h14-18H,7-9H2,1-6H3/t14-,15+,16+,17-,18+/m1/s1
InChIKeyPJHWNMCQGAYEIZ-ICUGJSFKSA-N
MW449.57 g/mol
LogP1.56
Rot. Bonds9

About CID 136857572

CID 136857572 (PubChem CID 136857572) has the molecular formula C18H29O9SSi and a molecular weight of 449.57 g/mol.

Molecular Properties

Compound NameCID 136857572
PubChem CID136857572
Molecular FormulaC18H29O9SSi
Molecular Weight449.57 g/mol
Exact Mass449.13
IUPAC Name—
SMILESCC(=O)OC[C@H]1O[C@@H](SCC[Si](C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C18H29O9SSi/c1-10(19)23-9-14-15(24-11(2)20)16(25-12(3)21)17(26-13(4)22)18(27-14)28-7-8-29(5)6/h14-18H,7-9H2,1-6H3/t14-,15+,16+,17-,18+/m1/s1
InChIKeyPJHWNMCQGAYEIZ-ICUGJSFKSA-N
XLogP1.56
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-propylsulfanyloxan-2-yl]methyl acetate
CID 14775957
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-bromoethylsulfanyl)oxan-2-yl]methyl acetate
CID 101341814
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]disulfanyl]oxan-2-yl]methyl acetate
CID 101409118
3-[(2S,4R,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropanoic acid
CID 172642177
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(6-hydroxyhexylsulfanyl)oxan-2-yl]methyl acetate
CID 22812650
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methyl acetate
CID 10572588
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methyl acetate
CID 101019548
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-octylsulfanyloxan-2-yl]methyl acetate
CID 14215080
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-cyanoethylsulfanyl)oxan-2-yl]methyl acetate
CID 10971787
[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(2-amino-2-oxoethyl)sulfanyloxan-2-yl]methyl acetate
CID 24893985
2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylacetic acid
CID 132577465
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxysulfanyloxan-2-yl]methyl acetate
CID 11501776

Frequently Asked Questions

What is the IUPAC name of CID 136857572?
The IUPAC name of CID 136857572 (CID 136857572) is not available.
What is the SMILES notation for CID 136857572?
The canonical SMILES for CID 136857572 is CC(=O)OC[C@H]1O[C@@H](SCC[Si](C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of CID 136857572?
The InChIKey is PJHWNMCQGAYEIZ-ICUGJSFKSA-N. The full InChI is InChI=1S/C18H29O9SSi/c1-10(19)23-9-14-15(24-11(2)20)16(25-12(3)21)17(26-13(4)22)18(27-14)28-7-8-29(5)6/h14-18H,7-9H2,1-6H3/t14-,15+,16+,17-,18+/m1/s1.
What are the key properties of CID 136857572?
CID 136857572 has a molecular weight of 449.57 g/mol, XLogP of 1.56, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 136857572 is sourced from PubChem (CID 136857572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).