(4S,6S)-4-tert-butyl-6-[(E)-prop-1-enyl]oxan-2-ol

C12H22O2 — CID 131240566

IUPAC(4S,6S)-4-tert-butyl-6-[(E)-prop-1-enyl]oxan-2-ol
SMILESC/C=C/[C@@H]1C[C@H](C(C)(C)C)CC(O)O1
InChIInChI=1S/C12H22O2/c1-5-6-10-7-9(12(2,3)4)8-11(13)14-10/h5-6,9-11,13H,7-8H2,1-4H3/b6-5+/t9-,10+,11?/m0/s1
InChIKeySYFFYHCVQBPDLF-PQWDXYBKSA-N
MW198.31 g/mol
LogP2.72
Rot. Bonds1

About (4S,6S)-4-tert-butyl-6-[(E)-prop-1-enyl]oxan-2-ol

(4S,6S)-4-tert-butyl-6-[(E)-prop-1-enyl]oxan-2-ol (PubChem CID 131240566) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is (4S,6S)-4-tert-butyl-6-[(E)-prop-1-enyl]oxan-2-ol.

Molecular Properties

Compound Name(4S,6S)-4-tert-butyl-6-[(E)-prop-1-enyl]oxan-2-ol
PubChem CID131240566
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name(4S,6S)-4-tert-butyl-6-[(E)-prop-1-enyl]oxan-2-ol
SMILESC/C=C/[C@@H]1C[C@H](C(C)(C)C)CC(O)O1
InChIInChI=1S/C12H22O2/c1-5-6-10-7-9(12(2,3)4)8-11(13)14-10/h5-6,9-11,13H,7-8H2,1-4H3/b6-5+/t9-,10+,11?/m0/s1
InChIKeySYFFYHCVQBPDLF-PQWDXYBKSA-N
XLogP2.72
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (4S,6S)-4-tert-butyl-6-[(E)-prop-1-enyl]oxan-2-ol?
The IUPAC name of (4S,6S)-4-tert-butyl-6-[(E)-prop-1-enyl]oxan-2-ol (CID 131240566) is (4S,6S)-4-tert-butyl-6-[(E)-prop-1-enyl]oxan-2-ol.
What is the SMILES notation for (4S,6S)-4-tert-butyl-6-[(E)-prop-1-enyl]oxan-2-ol?
The canonical SMILES for (4S,6S)-4-tert-butyl-6-[(E)-prop-1-enyl]oxan-2-ol is C/C=C/[C@@H]1C[C@H](C(C)(C)C)CC(O)O1.
What is the InChIKey of (4S,6S)-4-tert-butyl-6-[(E)-prop-1-enyl]oxan-2-ol?
The InChIKey is SYFFYHCVQBPDLF-PQWDXYBKSA-N. The full InChI is InChI=1S/C12H22O2/c1-5-6-10-7-9(12(2,3)4)8-11(13)14-10/h5-6,9-11,13H,7-8H2,1-4H3/b6-5+/t9-,10+,11?/m0/s1.
What are the key properties of (4S,6S)-4-tert-butyl-6-[(E)-prop-1-enyl]oxan-2-ol?
(4S,6S)-4-tert-butyl-6-[(E)-prop-1-enyl]oxan-2-ol has a molecular weight of 198.31 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4-tert-butyl-6-[(E)-prop-1-enyl]oxan-2-ol is sourced from PubChem (CID 131240566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).