(4S)-1-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]-2,6,6-trimethyl-4-trimethylsilyloxycyclohex-2-en-1-ol

C18H30O3Si — CID 11056381

IUPAC(4S)-1-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]-2,6,6-trimethyl-4-trimethylsilyloxycyclohex-2-en-1-ol
SMILESCC1=C[C@@H](O[Si](C)(C)C)CC(C)(C)C1(O)C#C/C(C)=C/CO
InChIInChI=1S/C18H30O3Si/c1-14(9-11-19)8-10-18(20)15(2)12-16(13-17(18,3)4)21-22(5,6)7/h9,12,16,19-20H,11,13H2,1-7H3/b14-9+/t16-,18?/m1/s1
InChIKeyLMGMQSSIWQTHSO-UFLMXCLVSA-N
MW322.52 g/mol
LogP3.26
Rot. Bonds3

About (4S)-1-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]-2,6,6-trimethyl-4-trimethylsilyloxycyclohex-2-en-1-ol

(4S)-1-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]-2,6,6-trimethyl-4-trimethylsilyloxycyclohex-2-en-1-ol (PubChem CID 11056381) has the molecular formula C18H30O3Si and a molecular weight of 322.52 g/mol. Its IUPAC name is (4S)-1-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]-2,6,6-trimethyl-4-trimethylsilyloxycyclohex-2-en-1-ol.

Molecular Properties

Compound Name(4S)-1-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]-2,6,6-trimethyl-4-trimethylsilyloxycyclohex-2-en-1-ol
PubChem CID11056381
Molecular FormulaC18H30O3Si
Molecular Weight322.52 g/mol
Exact Mass322.20
IUPAC Name(4S)-1-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]-2,6,6-trimethyl-4-trimethylsilyloxycyclohex-2-en-1-ol
SMILESCC1=C[C@@H](O[Si](C)(C)C)CC(C)(C)C1(O)C#C/C(C)=C/CO
InChIInChI=1S/C18H30O3Si/c1-14(9-11-19)8-10-18(20)15(2)12-16(13-17(18,3)4)21-22(5,6)7/h9,12,16,19-20H,11,13H2,1-7H3/b14-9+/t16-,18?/m1/s1
InChIKeyLMGMQSSIWQTHSO-UFLMXCLVSA-N
XLogP3.26
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.52
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-2,6,6-trimethyl-3-(trifluoromethyl)cyclohex-2-ene-1,4-diol
CID 118646371
4-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-3,5,5-trimethyl-2-phenylcyclohex-2-en-1-one
CID 118646208
(1S,4R,6R)-1-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]-2,2,6-trimethylcyclohexane-1,4-diol
CID 14631277
4-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-3,5,5-trimethyl-2-(2-methylpropyl)cyclohex-2-en-1-one
CID 118646349
(8R,9S)-9-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-3,3,8,10,10-pentamethyl-1,5-dioxaspiro[5.5]undecan-9-ol
CID 14702779
(8S,9R)-9-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]-3,3,8,10,10-pentamethyl-1,5-dioxaspiro[5.5]undecan-9-ol
CID 14702781
trans-(4S,5R)-4-hydroxy-4-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]-3,3,5-trimethylcyclohexan-1-one
CID 6442073
(Z)-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpent-2-en-4-ynal
CID 23255984
(8S,9R)-8-[(Z)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-en-1-ynyl]-7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol
CID 11048819
(2S,3R)-1-(4-bromobut-2-ynyl)-2-[tert-butyl(dimethyl)silyl]oxy-5-[(Z)-5-hydroxy-3-methylpent-3-en-1-ynyl]cyclopent-4-ene-1,3-diol
CID 139616245
4-tert-butyl-1-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]cyclohexan-1-ol
CID 23271785
1-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol
CID 118721178

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]-2,6,6-trimethyl-4-trimethylsilyloxycyclohex-2-en-1-ol?
The IUPAC name of (4S)-1-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]-2,6,6-trimethyl-4-trimethylsilyloxycyclohex-2-en-1-ol (CID 11056381) is (4S)-1-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]-2,6,6-trimethyl-4-trimethylsilyloxycyclohex-2-en-1-ol.
What is the SMILES notation for (4S)-1-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]-2,6,6-trimethyl-4-trimethylsilyloxycyclohex-2-en-1-ol?
The canonical SMILES for (4S)-1-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]-2,6,6-trimethyl-4-trimethylsilyloxycyclohex-2-en-1-ol is CC1=C[C@@H](O[Si](C)(C)C)CC(C)(C)C1(O)C#C/C(C)=C/CO.
What is the InChIKey of (4S)-1-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]-2,6,6-trimethyl-4-trimethylsilyloxycyclohex-2-en-1-ol?
The InChIKey is LMGMQSSIWQTHSO-UFLMXCLVSA-N. The full InChI is InChI=1S/C18H30O3Si/c1-14(9-11-19)8-10-18(20)15(2)12-16(13-17(18,3)4)21-22(5,6)7/h9,12,16,19-20H,11,13H2,1-7H3/b14-9+/t16-,18?/m1/s1.
What are the key properties of (4S)-1-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]-2,6,6-trimethyl-4-trimethylsilyloxycyclohex-2-en-1-ol?
(4S)-1-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]-2,6,6-trimethyl-4-trimethylsilyloxycyclohex-2-en-1-ol has a molecular weight of 322.52 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]-2,6,6-trimethyl-4-trimethylsilyloxycyclohex-2-en-1-ol is sourced from PubChem (CID 11056381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).