(1R,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptane-1,3-diol

C18H38O5Si — CID 10948454

IUPAC(1R,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptane-1,3-diol
SMILESCCCC[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C18H38O5Si/c1-9-10-11-13(19)16(23-24(7,8)17(2,3)4)15(20)14-12-21-18(5,6)22-14/h13-16,19-20H,9-12H2,1-8H3/t13-,14-,15+,16+/m0/s1
InChIKeyLORUMGGOOSGBBJ-CAOSSQGBSA-N
MW362.58 g/mol
LogP3.44
Rot. Bonds8

About (1R,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptane-1,3-diol

(1R,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptane-1,3-diol (PubChem CID 10948454) has the molecular formula C18H38O5Si and a molecular weight of 362.58 g/mol. Its IUPAC name is (1R,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptane-1,3-diol.

Molecular Properties

Compound Name(1R,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptane-1,3-diol
PubChem CID10948454
Molecular FormulaC18H38O5Si
Molecular Weight362.58 g/mol
Exact Mass362.25
IUPAC Name(1R,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptane-1,3-diol
SMILESCCCC[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C18H38O5Si/c1-9-10-11-13(19)16(23-24(7,8)17(2,3)4)15(20)14-12-21-18(5,6)22-14/h13-16,19-20H,9-12H2,1-8H3/t13-,14-,15+,16+/m0/s1
InChIKeyLORUMGGOOSGBBJ-CAOSSQGBSA-N
XLogP3.44
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.58
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptane-1,3-diol 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 (1R,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptane-1,3-diol?
The IUPAC name of (1R,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptane-1,3-diol (CID 10948454) is (1R,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptane-1,3-diol.
What is the SMILES notation for (1R,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptane-1,3-diol?
The canonical SMILES for (1R,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptane-1,3-diol is CCCC[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H]1COC(C)(C)O1.
What is the InChIKey of (1R,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptane-1,3-diol?
The InChIKey is LORUMGGOOSGBBJ-CAOSSQGBSA-N. The full InChI is InChI=1S/C18H38O5Si/c1-9-10-11-13(19)16(23-24(7,8)17(2,3)4)15(20)14-12-21-18(5,6)22-14/h13-16,19-20H,9-12H2,1-8H3/t13-,14-,15+,16+/m0/s1.
What are the key properties of (1R,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptane-1,3-diol?
(1R,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptane-1,3-diol has a molecular weight of 362.58 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptane-1,3-diol is sourced from PubChem (CID 10948454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).