[5-hydroxy-6-[5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhex-1-en-2-yl] trifluoromethanesulfonate

C16H25F3O6S — CID 88927803

IUPAC[5-hydroxy-6-[5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhex-1-en-2-yl] trifluoromethanesulfonate
SMILESC=C(OS(=O)(=O)C(F)(F)F)C(C)CC(O)CC1OC(CCCO)CC1=C
InChIInChI=1S/C16H25F3O6S/c1-10(12(3)25-26(22,23)16(17,18)19)7-13(21)9-15-11(2)8-14(24-15)5-4-6-20/h10,13-15,20-21H,2-9H2,1H3
InChIKeyBXCWHWIAVWBKKJ-UHFFFAOYSA-N
MW402.43 g/mol
LogP2.63
Rot. Bonds10

About [5-hydroxy-6-[5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhex-1-en-2-yl] trifluoromethanesulfonate

[5-hydroxy-6-[5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhex-1-en-2-yl] trifluoromethanesulfonate (PubChem CID 88927803) has the molecular formula C16H25F3O6S and a molecular weight of 402.43 g/mol. Its IUPAC name is [5-hydroxy-6-[5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhex-1-en-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-hydroxy-6-[5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhex-1-en-2-yl] trifluoromethanesulfonate
PubChem CID88927803
Molecular FormulaC16H25F3O6S
Molecular Weight402.43 g/mol
Exact Mass402.13
IUPAC Name[5-hydroxy-6-[5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhex-1-en-2-yl] trifluoromethanesulfonate
SMILESC=C(OS(=O)(=O)C(F)(F)F)C(C)CC(O)CC1OC(CCCO)CC1=C
InChIInChI=1S/C16H25F3O6S/c1-10(12(3)25-26(22,23)16(17,18)19)7-13(21)9-15-11(2)8-14(24-15)5-4-6-20/h10,13-15,20-21H,2-9H2,1H3
InChIKeyBXCWHWIAVWBKKJ-UHFFFAOYSA-N
XLogP2.63
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-6-[5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhex-1-en-2-yl] trifluoromethanesulfonate?
The IUPAC name of [5-hydroxy-6-[5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhex-1-en-2-yl] trifluoromethanesulfonate (CID 88927803) is [5-hydroxy-6-[5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhex-1-en-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [5-hydroxy-6-[5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhex-1-en-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [5-hydroxy-6-[5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhex-1-en-2-yl] trifluoromethanesulfonate is C=C(OS(=O)(=O)C(F)(F)F)C(C)CC(O)CC1OC(CCCO)CC1=C.
What is the InChIKey of [5-hydroxy-6-[5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhex-1-en-2-yl] trifluoromethanesulfonate?
The InChIKey is BXCWHWIAVWBKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3O6S/c1-10(12(3)25-26(22,23)16(17,18)19)7-13(21)9-15-11(2)8-14(24-15)5-4-6-20/h10,13-15,20-21H,2-9H2,1H3.
What are the key properties of [5-hydroxy-6-[5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhex-1-en-2-yl] trifluoromethanesulfonate?
[5-hydroxy-6-[5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhex-1-en-2-yl] trifluoromethanesulfonate has a molecular weight of 402.43 g/mol, XLogP of 2.63, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-6-[5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-3-methylhex-1-en-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 88927803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).