(7S)-3-ethenyl-1-methyl-7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.2]octane-2,3,5-triol

C15H26O4 — CID 102159220

IUPAC(7S)-3-ethenyl-1-methyl-7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.2]octane-2,3,5-triol
SMILESC=CC1(O)C2C[C@H](OC(C)(C)C)C(C)(CC2O)C1O
InChIInChI=1S/C15H26O4/c1-6-15(18)9-7-11(19-13(2,3)4)14(5,12(15)17)8-10(9)16/h6,9-12,16-18H,1,7-8H2,2-5H3/t9?,10?,11-,12?,14?,15?/m0/s1
InChIKeyPKCAJQVBOZKYNE-WIAVWWLRSA-N
MW270.37 g/mol
LogP1.24
Rot. Bonds2

About (7S)-3-ethenyl-1-methyl-7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.2]octane-2,3,5-triol

(7S)-3-ethenyl-1-methyl-7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.2]octane-2,3,5-triol (PubChem CID 102159220) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is (7S)-3-ethenyl-1-methyl-7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.2]octane-2,3,5-triol.

Molecular Properties

Compound Name(7S)-3-ethenyl-1-methyl-7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.2]octane-2,3,5-triol
PubChem CID102159220
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name(7S)-3-ethenyl-1-methyl-7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.2]octane-2,3,5-triol
SMILESC=CC1(O)C2C[C@H](OC(C)(C)C)C(C)(CC2O)C1O
InChIInChI=1S/C15H26O4/c1-6-15(18)9-7-11(19-13(2,3)4)14(5,12(15)17)8-10(9)16/h6,9-12,16-18H,1,7-8H2,2-5H3/t9?,10?,11-,12?,14?,15?/m0/s1
InChIKeyPKCAJQVBOZKYNE-WIAVWWLRSA-N
XLogP1.24
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7S)-3-ethenyl-1-methyl-7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.2]octane-2,3,5-triol?
The IUPAC name of (7S)-3-ethenyl-1-methyl-7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.2]octane-2,3,5-triol (CID 102159220) is (7S)-3-ethenyl-1-methyl-7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.2]octane-2,3,5-triol.
What is the SMILES notation for (7S)-3-ethenyl-1-methyl-7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.2]octane-2,3,5-triol?
The canonical SMILES for (7S)-3-ethenyl-1-methyl-7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.2]octane-2,3,5-triol is C=CC1(O)C2C[C@H](OC(C)(C)C)C(C)(CC2O)C1O.
What is the InChIKey of (7S)-3-ethenyl-1-methyl-7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.2]octane-2,3,5-triol?
The InChIKey is PKCAJQVBOZKYNE-WIAVWWLRSA-N. The full InChI is InChI=1S/C15H26O4/c1-6-15(18)9-7-11(19-13(2,3)4)14(5,12(15)17)8-10(9)16/h6,9-12,16-18H,1,7-8H2,2-5H3/t9?,10?,11-,12?,14?,15?/m0/s1.
What are the key properties of (7S)-3-ethenyl-1-methyl-7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.2]octane-2,3,5-triol?
(7S)-3-ethenyl-1-methyl-7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.2]octane-2,3,5-triol has a molecular weight of 270.37 g/mol, XLogP of 1.24, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-ethenyl-1-methyl-7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.2]octane-2,3,5-triol is sourced from PubChem (CID 102159220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).