trans-(1S,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-4-methylidene-3-pent-4-ynylcyclohexan-1-ol

C20H36O2Si — CID 135066800

IUPACtrans-(1S,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-4-methylidene-3-pent-4-ynylcyclohexan-1-ol
SMILESC#CCCCC1C(=C)CC[C@H](O)[C@@]1(C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H36O2Si/c1-9-10-11-12-17-16(2)13-14-18(21)20(17,6)15-22-23(7,8)19(3,4)5/h1,17-18,21H,2,10-15H2,3-8H3/t17?,18-,20-/m0/s1
InChIKeyPRHSSOGFHCLPKH-WSTRIDTPSA-N
MW336.59 g/mol
LogP5.15
Rot. Bonds6

About trans-(1S,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-4-methylidene-3-pent-4-ynylcyclohexan-1-ol

trans-(1S,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-4-methylidene-3-pent-4-ynylcyclohexan-1-ol (PubChem CID 135066800) has the molecular formula C20H36O2Si and a molecular weight of 336.59 g/mol. Its IUPAC name is trans-(1S,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-4-methylidene-3-pent-4-ynylcyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-4-methylidene-3-pent-4-ynylcyclohexan-1-ol
PubChem CID135066800
Molecular FormulaC20H36O2Si
Molecular Weight336.59 g/mol
Exact Mass336.25
IUPAC Nametrans-(1S,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-4-methylidene-3-pent-4-ynylcyclohexan-1-ol
SMILESC#CCCCC1C(=C)CC[C@H](O)[C@@]1(C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H36O2Si/c1-9-10-11-12-17-16(2)13-14-18(21)20(17,6)15-22-23(7,8)19(3,4)5/h1,17-18,21H,2,10-15H2,3-8H3/t17?,18-,20-/m0/s1
InChIKeyPRHSSOGFHCLPKH-WSTRIDTPSA-N
XLogP5.15
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.59
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-4-methylidene-3-pent-4-ynylcyclohexan-1-ol?
The IUPAC name of trans-(1S,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-4-methylidene-3-pent-4-ynylcyclohexan-1-ol (CID 135066800) is trans-(1S,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-4-methylidene-3-pent-4-ynylcyclohexan-1-ol.
What is the SMILES notation for trans-(1S,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-4-methylidene-3-pent-4-ynylcyclohexan-1-ol?
The canonical SMILES for trans-(1S,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-4-methylidene-3-pent-4-ynylcyclohexan-1-ol is C#CCCCC1C(=C)CC[C@H](O)[C@@]1(C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of trans-(1S,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-4-methylidene-3-pent-4-ynylcyclohexan-1-ol?
The InChIKey is PRHSSOGFHCLPKH-WSTRIDTPSA-N. The full InChI is InChI=1S/C20H36O2Si/c1-9-10-11-12-17-16(2)13-14-18(21)20(17,6)15-22-23(7,8)19(3,4)5/h1,17-18,21H,2,10-15H2,3-8H3/t17?,18-,20-/m0/s1.
What are the key properties of trans-(1S,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-4-methylidene-3-pent-4-ynylcyclohexan-1-ol?
trans-(1S,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-4-methylidene-3-pent-4-ynylcyclohexan-1-ol has a molecular weight of 336.59 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-4-methylidene-3-pent-4-ynylcyclohexan-1-ol is sourced from PubChem (CID 135066800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).