(1S,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-4-(methoxymethoxy)cyclohex-2-en-1-ol

C15H30O5Si — CID 134836901

IUPAC(1S,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-4-(methoxymethoxy)cyclohex-2-en-1-ol
SMILESCOCO[C@H]1C=C[C@H](O)[C@@H](OC)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H30O5Si/c1-15(2,3)21(6,7)20-14-12(19-10-17-4)9-8-11(16)13(14)18-5/h8-9,11-14,16H,10H2,1-7H3/t11-,12-,13+,14+/m0/s1
InChIKeyNPZPQBALETYZKI-IGQOVBAYSA-N
MW318.49 g/mol
LogP2.31
Rot. Bonds6

About (1S,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-4-(methoxymethoxy)cyclohex-2-en-1-ol

(1S,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-4-(methoxymethoxy)cyclohex-2-en-1-ol (PubChem CID 134836901) has the molecular formula C15H30O5Si and a molecular weight of 318.49 g/mol. Its IUPAC name is (1S,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-4-(methoxymethoxy)cyclohex-2-en-1-ol.

Molecular Properties

Compound Name(1S,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-4-(methoxymethoxy)cyclohex-2-en-1-ol
PubChem CID134836901
Molecular FormulaC15H30O5Si
Molecular Weight318.49 g/mol
Exact Mass318.19
IUPAC Name(1S,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-4-(methoxymethoxy)cyclohex-2-en-1-ol
SMILESCOCO[C@H]1C=C[C@H](O)[C@@H](OC)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H30O5Si/c1-15(2,3)21(6,7)20-14-12(19-10-17-4)9-8-11(16)13(14)18-5/h8-9,11-14,16H,10H2,1-7H3/t11-,12-,13+,14+/m0/s1
InChIKeyNPZPQBALETYZKI-IGQOVBAYSA-N
XLogP2.31
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.49
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-4-(methoxymethoxy)cyclohex-2-en-1-ol?
The IUPAC name of (1S,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-4-(methoxymethoxy)cyclohex-2-en-1-ol (CID 134836901) is (1S,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-4-(methoxymethoxy)cyclohex-2-en-1-ol.
What is the SMILES notation for (1S,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-4-(methoxymethoxy)cyclohex-2-en-1-ol?
The canonical SMILES for (1S,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-4-(methoxymethoxy)cyclohex-2-en-1-ol is COCO[C@H]1C=C[C@H](O)[C@@H](OC)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1S,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-4-(methoxymethoxy)cyclohex-2-en-1-ol?
The InChIKey is NPZPQBALETYZKI-IGQOVBAYSA-N. The full InChI is InChI=1S/C15H30O5Si/c1-15(2,3)21(6,7)20-14-12(19-10-17-4)9-8-11(16)13(14)18-5/h8-9,11-14,16H,10H2,1-7H3/t11-,12-,13+,14+/m0/s1.
What are the key properties of (1S,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-4-(methoxymethoxy)cyclohex-2-en-1-ol?
(1S,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-4-(methoxymethoxy)cyclohex-2-en-1-ol has a molecular weight of 318.49 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-4-(methoxymethoxy)cyclohex-2-en-1-ol is sourced from PubChem (CID 134836901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).