(1S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6-dimethyl-5-pent-4-ynylcyclohex-3-en-1-ol

C20H36O2Si — CID 11163507

IUPAC(1S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6-dimethyl-5-pent-4-ynylcyclohex-3-en-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/h1,13,17-18,21H,10-12,14-15H2,2-8H3/t17?,18-,20-/m0/s1
InChIKeyHYRWDBKEVRNGQL-WSTRIDTPSA-N
MW336.59 g/mol
LogP5.15
Rot. Bonds6

About (1S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6-dimethyl-5-pent-4-ynylcyclohex-3-en-1-ol

(1S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6-dimethyl-5-pent-4-ynylcyclohex-3-en-1-ol (PubChem CID 11163507) has the molecular formula C20H36O2Si and a molecular weight of 336.59 g/mol. Its IUPAC name is (1S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6-dimethyl-5-pent-4-ynylcyclohex-3-en-1-ol.

Molecular Properties

Compound Name(1S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6-dimethyl-5-pent-4-ynylcyclohex-3-en-1-ol
PubChem CID11163507
Molecular FormulaC20H36O2Si
Molecular Weight336.59 g/mol
Exact Mass336.25
IUPAC Name(1S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6-dimethyl-5-pent-4-ynylcyclohex-3-en-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/h1,13,17-18,21H,10-12,14-15H2,2-8H3/t17?,18-,20-/m0/s1
InChIKeyHYRWDBKEVRNGQL-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 (1S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6-dimethyl-5-pent-4-ynylcyclohex-3-en-1-ol?
The IUPAC name of (1S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6-dimethyl-5-pent-4-ynylcyclohex-3-en-1-ol (CID 11163507) is (1S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6-dimethyl-5-pent-4-ynylcyclohex-3-en-1-ol.
What is the SMILES notation for (1S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6-dimethyl-5-pent-4-ynylcyclohex-3-en-1-ol?
The canonical SMILES for (1S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6-dimethyl-5-pent-4-ynylcyclohex-3-en-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 (1S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6-dimethyl-5-pent-4-ynylcyclohex-3-en-1-ol?
The InChIKey is HYRWDBKEVRNGQL-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/h1,13,17-18,21H,10-12,14-15H2,2-8H3/t17?,18-,20-/m0/s1.
What are the key properties of (1S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6-dimethyl-5-pent-4-ynylcyclohex-3-en-1-ol?
(1S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6-dimethyl-5-pent-4-ynylcyclohex-3-en-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 (1S,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,6-dimethyl-5-pent-4-ynylcyclohex-3-en-1-ol is sourced from PubChem (CID 11163507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).