[(1R,2S,4S)-2-[(E,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-4-(methoxymethoxy)cyclopentyl]methanol

C21H42O4Si — CID 11079581

IUPAC[(1R,2S,4S)-2-[(E,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-4-(methoxymethoxy)cyclopentyl]methanol
SMILESCOCO[C@@H]1C[C@@H](CO)[C@H](/C=C/CCC[C@@H](C)O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C21H42O4Si/c1-17(25-26(6,7)21(2,3)4)11-9-8-10-12-18-13-20(24-16-23-5)14-19(18)15-22/h10,12,17-20,22H,8-9,11,13-16H2,1-7H3/b12-10+/t17-,18-,19+,20+/m1/s1
InChIKeyPDHWPCAVFWMXQA-ZRRCQPAPSA-N
MW386.65 g/mol
LogP5.13
Rot. Bonds11

About [(1R,2S,4S)-2-[(E,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-4-(methoxymethoxy)cyclopentyl]methanol

[(1R,2S,4S)-2-[(E,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-4-(methoxymethoxy)cyclopentyl]methanol (PubChem CID 11079581) has the molecular formula C21H42O4Si and a molecular weight of 386.65 g/mol. Its IUPAC name is [(1R,2S,4S)-2-[(E,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-4-(methoxymethoxy)cyclopentyl]methanol.

Molecular Properties

Compound Name[(1R,2S,4S)-2-[(E,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-4-(methoxymethoxy)cyclopentyl]methanol
PubChem CID11079581
Molecular FormulaC21H42O4Si
Molecular Weight386.65 g/mol
Exact Mass386.29
IUPAC Name[(1R,2S,4S)-2-[(E,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-4-(methoxymethoxy)cyclopentyl]methanol
SMILESCOCO[C@@H]1C[C@@H](CO)[C@H](/C=C/CCC[C@@H](C)O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C21H42O4Si/c1-17(25-26(6,7)21(2,3)4)11-9-8-10-12-18-13-20(24-16-23-5)14-19(18)15-22/h10,12,17-20,22H,8-9,11,13-16H2,1-7H3/b12-10+/t17-,18-,19+,20+/m1/s1
InChIKeyPDHWPCAVFWMXQA-ZRRCQPAPSA-N
XLogP5.13
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.65
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [(1R,2S,4S)-2-[(E,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-4-(methoxymethoxy)cyclopentyl]methanol?
The IUPAC name of [(1R,2S,4S)-2-[(E,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-4-(methoxymethoxy)cyclopentyl]methanol (CID 11079581) is [(1R,2S,4S)-2-[(E,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-4-(methoxymethoxy)cyclopentyl]methanol.
What is the SMILES notation for [(1R,2S,4S)-2-[(E,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-4-(methoxymethoxy)cyclopentyl]methanol?
The canonical SMILES for [(1R,2S,4S)-2-[(E,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-4-(methoxymethoxy)cyclopentyl]methanol is COCO[C@@H]1C[C@@H](CO)[C@H](/C=C/CCC[C@@H](C)O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of [(1R,2S,4S)-2-[(E,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-4-(methoxymethoxy)cyclopentyl]methanol?
The InChIKey is PDHWPCAVFWMXQA-ZRRCQPAPSA-N. The full InChI is InChI=1S/C21H42O4Si/c1-17(25-26(6,7)21(2,3)4)11-9-8-10-12-18-13-20(24-16-23-5)14-19(18)15-22/h10,12,17-20,22H,8-9,11,13-16H2,1-7H3/b12-10+/t17-,18-,19+,20+/m1/s1.
What are the key properties of [(1R,2S,4S)-2-[(E,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-4-(methoxymethoxy)cyclopentyl]methanol?
[(1R,2S,4S)-2-[(E,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-4-(methoxymethoxy)cyclopentyl]methanol has a molecular weight of 386.65 g/mol, XLogP of 5.13, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4S)-2-[(E,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-1-enyl]-4-(methoxymethoxy)cyclopentyl]methanol is sourced from PubChem (CID 11079581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).