(1S,4S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(methoxymethoxy)cyclopent-2-en-1-ol

C16H32O6Si — CID 11783021

IUPAC(1S,4S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(methoxymethoxy)cyclopent-2-en-1-ol
SMILESCOCO[C@@H]1[C@@H](OCOC)C=C(CO[Si](C)(C)C(C)(C)C)[C@@H]1O
InChIInChI=1S/C16H32O6Si/c1-16(2,3)23(6,7)22-9-12-8-13(20-10-18-4)15(14(12)17)21-11-19-5/h8,13-15,17H,9-11H2,1-7H3/t13-,14-,15+/m0/s1
InChIKeyYPXTYBHTMJTGPF-SOUVJXGZSA-N
MW348.51 g/mol
LogP2.29
Rot. Bonds9

About (1S,4S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(methoxymethoxy)cyclopent-2-en-1-ol

(1S,4S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(methoxymethoxy)cyclopent-2-en-1-ol (PubChem CID 11783021) has the molecular formula C16H32O6Si and a molecular weight of 348.51 g/mol. Its IUPAC name is (1S,4S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(methoxymethoxy)cyclopent-2-en-1-ol.

Molecular Properties

Compound Name(1S,4S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(methoxymethoxy)cyclopent-2-en-1-ol
PubChem CID11783021
Molecular FormulaC16H32O6Si
Molecular Weight348.51 g/mol
Exact Mass348.20
IUPAC Name(1S,4S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(methoxymethoxy)cyclopent-2-en-1-ol
SMILESCOCO[C@@H]1[C@@H](OCOC)C=C(CO[Si](C)(C)C(C)(C)C)[C@@H]1O
InChIInChI=1S/C16H32O6Si/c1-16(2,3)23(6,7)22-9-12-8-13(20-10-18-4)15(14(12)17)21-11-19-5/h8,13-15,17H,9-11H2,1-7H3/t13-,14-,15+/m0/s1
InChIKeyYPXTYBHTMJTGPF-SOUVJXGZSA-N
XLogP2.29
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

(3aR,6S,6aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-ol
CID 10805239
(2S,3R)-5-[(1S,2R,3R)-2,5-bis(methoxymethoxy)-3-methyl-1-(2-trimethylsilylethoxymethoxy)pentyl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydrofuran-3-ol
CID 11203471
(2R,3R,4aS,5R,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-5-ol
CID 44597666
(2R,3R,4aS,5R,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2,3-dimethoxy-2,3-dimethyl-4a,5,8,8a-tetrahydro-1,4-benzodioxin-5-ol
CID 46180425
(2E,4E,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-9-(methoxymethoxy)-2-methylundeca-2,4,10-trien-1-ol
CID 46197056
5-(t-Butyldimethylsilanyloxymethyl)-2,2-dimethyl-4,6a-dihydro-3ah-cyclopenta[1,3]dioxol-4-ol
CID 129824909
(1S,4S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-4-(methoxymethoxy)cyclohex-2-en-1-ol
CID 134836901
(E)-3-[(4R,5S)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(2-methoxyethoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 134887319
[(3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol
CID 135026574
[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,1R,4R)-5-(1,3-dioxolan-2-yl)-1-(methoxymethoxy)-4-methylpent-2-enyl]oxolan-2-yl]methanol
CID 138985050
2-(tert-Butyl-dimethyl-silanyloxy)-dodeca-4,10-dien-6-ol
CID 145927284
2-(tert-Butyl-dimethyl-silanyloxy)-7-methoxymethoxy-11-methyl-dodeca-4,10-dien-6-ol
CID 145927286

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(methoxymethoxy)cyclopent-2-en-1-ol?
The IUPAC name of (1S,4S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(methoxymethoxy)cyclopent-2-en-1-ol (CID 11783021) is (1S,4S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(methoxymethoxy)cyclopent-2-en-1-ol.
What is the SMILES notation for (1S,4S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(methoxymethoxy)cyclopent-2-en-1-ol?
The canonical SMILES for (1S,4S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(methoxymethoxy)cyclopent-2-en-1-ol is COCO[C@@H]1[C@@H](OCOC)C=C(CO[Si](C)(C)C(C)(C)C)[C@@H]1O.
What is the InChIKey of (1S,4S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(methoxymethoxy)cyclopent-2-en-1-ol?
The InChIKey is YPXTYBHTMJTGPF-SOUVJXGZSA-N. The full InChI is InChI=1S/C16H32O6Si/c1-16(2,3)23(6,7)22-9-12-8-13(20-10-18-4)15(14(12)17)21-11-19-5/h8,13-15,17H,9-11H2,1-7H3/t13-,14-,15+/m0/s1.
What are the key properties of (1S,4S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(methoxymethoxy)cyclopent-2-en-1-ol?
(1S,4S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(methoxymethoxy)cyclopent-2-en-1-ol has a molecular weight of 348.51 g/mol, XLogP of 2.29, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(methoxymethoxy)cyclopent-2-en-1-ol is sourced from PubChem (CID 11783021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).