(1S,3R,5S)-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-1-(hydroxymethyl)-4-[3-(methoxymethoxy)propylidene]cyclohexane-1,3-diol

C18H36O6Si — CID 173495944

IUPAC(1S,3R,5S)-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-1-(hydroxymethyl)-4-[3-(methoxymethoxy)propylidene]cyclohexane-1,3-diol
SMILESCOCOCCC=C1[C@H](CC(C)(C)[Si](C)(C)O)C[C@@](O)(CO)C[C@H]1O
InChIInChI=1S/C18H36O6Si/c1-17(2,25(4,5)22)9-14-10-18(21,12-19)11-16(20)15(14)7-6-8-24-13-23-3/h7,14,16,19-22H,6,8-13H2,1-5H3/t14-,16-,18+/m1/s1
InChIKeyJVRXWJXSLFFPKX-KYJSFNMBSA-N
MW376.57 g/mol
LogP1.79
Rot. Bonds9

About (1S,3R,5S)-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-1-(hydroxymethyl)-4-[3-(methoxymethoxy)propylidene]cyclohexane-1,3-diol

(1S,3R,5S)-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-1-(hydroxymethyl)-4-[3-(methoxymethoxy)propylidene]cyclohexane-1,3-diol (PubChem CID 173495944) has the molecular formula C18H36O6Si and a molecular weight of 376.57 g/mol. Its IUPAC name is (1S,3R,5S)-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-1-(hydroxymethyl)-4-[3-(methoxymethoxy)propylidene]cyclohexane-1,3-diol.

Molecular Properties

Compound Name(1S,3R,5S)-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-1-(hydroxymethyl)-4-[3-(methoxymethoxy)propylidene]cyclohexane-1,3-diol
PubChem CID173495944
Molecular FormulaC18H36O6Si
Molecular Weight376.57 g/mol
Exact Mass376.23
IUPAC Name(1S,3R,5S)-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-1-(hydroxymethyl)-4-[3-(methoxymethoxy)propylidene]cyclohexane-1,3-diol
SMILESCOCOCCC=C1[C@H](CC(C)(C)[Si](C)(C)O)C[C@@](O)(CO)C[C@H]1O
InChIInChI=1S/C18H36O6Si/c1-17(2,25(4,5)22)9-14-10-18(21,12-19)11-16(20)15(14)7-6-8-24-13-23-3/h7,14,16,19-22H,6,8-13H2,1-5H3/t14-,16-,18+/m1/s1
InChIKeyJVRXWJXSLFFPKX-KYJSFNMBSA-N
XLogP1.79
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.57
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,5S)-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-1-(hydroxymethyl)-4-[3-(methoxymethoxy)propylidene]cyclohexane-1,3-diol?
The IUPAC name of (1S,3R,5S)-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-1-(hydroxymethyl)-4-[3-(methoxymethoxy)propylidene]cyclohexane-1,3-diol (CID 173495944) is (1S,3R,5S)-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-1-(hydroxymethyl)-4-[3-(methoxymethoxy)propylidene]cyclohexane-1,3-diol.
What is the SMILES notation for (1S,3R,5S)-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-1-(hydroxymethyl)-4-[3-(methoxymethoxy)propylidene]cyclohexane-1,3-diol?
The canonical SMILES for (1S,3R,5S)-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-1-(hydroxymethyl)-4-[3-(methoxymethoxy)propylidene]cyclohexane-1,3-diol is COCOCCC=C1[C@H](CC(C)(C)[Si](C)(C)O)C[C@@](O)(CO)C[C@H]1O.
What is the InChIKey of (1S,3R,5S)-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-1-(hydroxymethyl)-4-[3-(methoxymethoxy)propylidene]cyclohexane-1,3-diol?
The InChIKey is JVRXWJXSLFFPKX-KYJSFNMBSA-N. The full InChI is InChI=1S/C18H36O6Si/c1-17(2,25(4,5)22)9-14-10-18(21,12-19)11-16(20)15(14)7-6-8-24-13-23-3/h7,14,16,19-22H,6,8-13H2,1-5H3/t14-,16-,18+/m1/s1.
What are the key properties of (1S,3R,5S)-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-1-(hydroxymethyl)-4-[3-(methoxymethoxy)propylidene]cyclohexane-1,3-diol?
(1S,3R,5S)-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-1-(hydroxymethyl)-4-[3-(methoxymethoxy)propylidene]cyclohexane-1,3-diol has a molecular weight of 376.57 g/mol, XLogP of 1.79, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5S)-5-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-1-(hydroxymethyl)-4-[3-(methoxymethoxy)propylidene]cyclohexane-1,3-diol is sourced from PubChem (CID 173495944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).