(2S,3S)-2-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-6-methylidenecyclohexyl]-3-methylpent-4-en-1-ol

C21H38O2Si — CID 164674454

IUPAC(2S,3S)-2-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-6-methylidenecyclohexyl]-3-methylpent-4-en-1-ol
SMILESC=C[C@@H]1[C@@H]([C@@H](CO)[C@@H](C)C=C)C(=C)CC[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H38O2Si/c1-10-15(3)18(14-22)20-16(4)12-13-19(17(20)11-2)23-24(8,9)21(5,6)7/h10-11,15,17-20,22H,1-2,4,12-14H2,3,5-9H3/t15-,17-,18-,19+,20-/m0/s1
InChIKeyNYDLTRNUJODGQM-XCZFOBESSA-N
MW350.62 g/mol
LogP5.58
Rot. Bonds7

About (2S,3S)-2-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-6-methylidenecyclohexyl]-3-methylpent-4-en-1-ol

(2S,3S)-2-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-6-methylidenecyclohexyl]-3-methylpent-4-en-1-ol (PubChem CID 164674454) has the molecular formula C21H38O2Si and a molecular weight of 350.62 g/mol. Its IUPAC name is (2S,3S)-2-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-6-methylidenecyclohexyl]-3-methylpent-4-en-1-ol.

Molecular Properties

Compound Name(2S,3S)-2-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-6-methylidenecyclohexyl]-3-methylpent-4-en-1-ol
PubChem CID164674454
Molecular FormulaC21H38O2Si
Molecular Weight350.62 g/mol
Exact Mass350.26
IUPAC Name(2S,3S)-2-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-6-methylidenecyclohexyl]-3-methylpent-4-en-1-ol
SMILESC=C[C@@H]1[C@@H]([C@@H](CO)[C@@H](C)C=C)C(=C)CC[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H38O2Si/c1-10-15(3)18(14-22)20-16(4)12-13-19(17(20)11-2)23-24(8,9)21(5,6)7/h10-11,15,17-20,22H,1-2,4,12-14H2,3,5-9H3/t15-,17-,18-,19+,20-/m0/s1
InChIKeyNYDLTRNUJODGQM-XCZFOBESSA-N
XLogP5.58
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.62
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-6-methylidenecyclohexyl]-3-methylpent-4-en-1-ol?
The IUPAC name of (2S,3S)-2-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-6-methylidenecyclohexyl]-3-methylpent-4-en-1-ol (CID 164674454) is (2S,3S)-2-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-6-methylidenecyclohexyl]-3-methylpent-4-en-1-ol.
What is the SMILES notation for (2S,3S)-2-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-6-methylidenecyclohexyl]-3-methylpent-4-en-1-ol?
The canonical SMILES for (2S,3S)-2-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-6-methylidenecyclohexyl]-3-methylpent-4-en-1-ol is C=C[C@@H]1[C@@H]([C@@H](CO)[C@@H](C)C=C)C(=C)CC[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2S,3S)-2-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-6-methylidenecyclohexyl]-3-methylpent-4-en-1-ol?
The InChIKey is NYDLTRNUJODGQM-XCZFOBESSA-N. The full InChI is InChI=1S/C21H38O2Si/c1-10-15(3)18(14-22)20-16(4)12-13-19(17(20)11-2)23-24(8,9)21(5,6)7/h10-11,15,17-20,22H,1-2,4,12-14H2,3,5-9H3/t15-,17-,18-,19+,20-/m0/s1.
What are the key properties of (2S,3S)-2-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-6-methylidenecyclohexyl]-3-methylpent-4-en-1-ol?
(2S,3S)-2-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-6-methylidenecyclohexyl]-3-methylpent-4-en-1-ol has a molecular weight of 350.62 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-6-methylidenecyclohexyl]-3-methylpent-4-en-1-ol is sourced from PubChem (CID 164674454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).