(2S)-5-tert-butyl-5-(2,3-dimethyloxiran-2-yl)-2-methyl-2H-furan

C13H22O2 — CID 134971723

IUPAC(2S)-5-tert-butyl-5-(2,3-dimethyloxiran-2-yl)-2-methyl-2H-furan
SMILESCC1OC1(C)C1(C(C)(C)C)C=C[C@H](C)O1
InChIInChI=1S/C13H22O2/c1-9-7-8-13(14-9,11(3,4)5)12(6)10(2)15-12/h7-10H,1-6H3/t9-,10?,12?,13?/m0/s1
InChIKeySRKBRCSMGHNIKJ-IKLSWPCZSA-N
MW210.32 g/mol
LogP2.92
Rot. Bonds1

About (2S)-5-tert-butyl-5-(2,3-dimethyloxiran-2-yl)-2-methyl-2H-furan

(2S)-5-tert-butyl-5-(2,3-dimethyloxiran-2-yl)-2-methyl-2H-furan (PubChem CID 134971723) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (2S)-5-tert-butyl-5-(2,3-dimethyloxiran-2-yl)-2-methyl-2H-furan.

Molecular Properties

Compound Name(2S)-5-tert-butyl-5-(2,3-dimethyloxiran-2-yl)-2-methyl-2H-furan
PubChem CID134971723
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(2S)-5-tert-butyl-5-(2,3-dimethyloxiran-2-yl)-2-methyl-2H-furan
SMILESCC1OC1(C)C1(C(C)(C)C)C=C[C@H](C)O1
InChIInChI=1S/C13H22O2/c1-9-7-8-13(14-9,11(3,4)5)12(6)10(2)15-12/h7-10H,1-6H3/t9-,10?,12?,13?/m0/s1
InChIKeySRKBRCSMGHNIKJ-IKLSWPCZSA-N
XLogP2.92
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Cassyrane
CID 11658397
Cassyrane, (2S,5S)-
CID 91980009
Cassyrane, (2S,5R)-
CID 91980008
(Z,2R)-5-(2,3-dimethyloxiran-2-yl)-6,6-dimethylhept-3-ene-2,5-diol
CID 134854683
2-[(2R,5R)-5-tert-butyl-2-methyl-2H-furan-5-yl]propan-2-ol
CID 11499393
2-[(2S,5R)-5-tert-butyl-2-methyl-2H-furan-5-yl]propan-2-ol
CID 11542948
(Z)-5-(2,3-dimethyloxiran-2-yl)-6,6-dimethylhept-3-ene-2,5-diol
CID 134896140
5-tert-butyl-5-(2,3-dimethyloxiran-2-yl)-2-methyl-2H-furan
CID 134928349
Cassyrane, (2R,5S)-
CID 124561928
Cassyrane, (2R,5R)-
CID 124561929
Actinidol ethyl ether (isomer I)
CID 91748030
(5aS,9aS,10aR)-6,6,9a-trimethyl-1,3,5,5a,9,10a-hexahydrofuro[3,4-b][1]benzoxepine
CID 102078108

Frequently Asked Questions

What is the IUPAC name of (2S)-5-tert-butyl-5-(2,3-dimethyloxiran-2-yl)-2-methyl-2H-furan?
The IUPAC name of (2S)-5-tert-butyl-5-(2,3-dimethyloxiran-2-yl)-2-methyl-2H-furan (CID 134971723) is (2S)-5-tert-butyl-5-(2,3-dimethyloxiran-2-yl)-2-methyl-2H-furan.
What is the SMILES notation for (2S)-5-tert-butyl-5-(2,3-dimethyloxiran-2-yl)-2-methyl-2H-furan?
The canonical SMILES for (2S)-5-tert-butyl-5-(2,3-dimethyloxiran-2-yl)-2-methyl-2H-furan is CC1OC1(C)C1(C(C)(C)C)C=C[C@H](C)O1.
What is the InChIKey of (2S)-5-tert-butyl-5-(2,3-dimethyloxiran-2-yl)-2-methyl-2H-furan?
The InChIKey is SRKBRCSMGHNIKJ-IKLSWPCZSA-N. The full InChI is InChI=1S/C13H22O2/c1-9-7-8-13(14-9,11(3,4)5)12(6)10(2)15-12/h7-10H,1-6H3/t9-,10?,12?,13?/m0/s1.
What are the key properties of (2S)-5-tert-butyl-5-(2,3-dimethyloxiran-2-yl)-2-methyl-2H-furan?
(2S)-5-tert-butyl-5-(2,3-dimethyloxiran-2-yl)-2-methyl-2H-furan has a molecular weight of 210.32 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-tert-butyl-5-(2,3-dimethyloxiran-2-yl)-2-methyl-2H-furan is sourced from PubChem (CID 134971723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).