(3S,5R,6R)-3,5,6-trimethyl-2-prop-2-enyloxan-2-ol

C11H20O2 — CID 58223642

IUPAC(3S,5R,6R)-3,5,6-trimethyl-2-prop-2-enyloxan-2-ol
SMILESC=CCC1(O)O[C@H](C)[C@H](C)C[C@@H]1C
InChIInChI=1S/C11H20O2/c1-5-6-11(12)9(3)7-8(2)10(4)13-11/h5,8-10,12H,1,6-7H2,2-4H3/t8-,9+,10-,11?/m1/s1
InChIKeyLFLBGCZMCIZOHE-GZBOUJLJSA-N
MW184.28 g/mol
LogP2.33
Rot. Bonds2

About (3S,5R,6R)-3,5,6-trimethyl-2-prop-2-enyloxan-2-ol

(3S,5R,6R)-3,5,6-trimethyl-2-prop-2-enyloxan-2-ol (PubChem CID 58223642) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is (3S,5R,6R)-3,5,6-trimethyl-2-prop-2-enyloxan-2-ol.

Molecular Properties

Compound Name(3S,5R,6R)-3,5,6-trimethyl-2-prop-2-enyloxan-2-ol
PubChem CID58223642
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name(3S,5R,6R)-3,5,6-trimethyl-2-prop-2-enyloxan-2-ol
SMILESC=CCC1(O)O[C@H](C)[C@H](C)C[C@@H]1C
InChIInChI=1S/C11H20O2/c1-5-6-11(12)9(3)7-8(2)10(4)13-11/h5,8-10,12H,1,6-7H2,2-4H3/t8-,9+,10-,11?/m1/s1
InChIKeyLFLBGCZMCIZOHE-GZBOUJLJSA-N
XLogP2.33
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.33
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 (3S,5R,6R)-3,5,6-trimethyl-2-prop-2-enyloxan-2-ol?
The IUPAC name of (3S,5R,6R)-3,5,6-trimethyl-2-prop-2-enyloxan-2-ol (CID 58223642) is (3S,5R,6R)-3,5,6-trimethyl-2-prop-2-enyloxan-2-ol.
What is the SMILES notation for (3S,5R,6R)-3,5,6-trimethyl-2-prop-2-enyloxan-2-ol?
The canonical SMILES for (3S,5R,6R)-3,5,6-trimethyl-2-prop-2-enyloxan-2-ol is C=CCC1(O)O[C@H](C)[C@H](C)C[C@@H]1C.
What is the InChIKey of (3S,5R,6R)-3,5,6-trimethyl-2-prop-2-enyloxan-2-ol?
The InChIKey is LFLBGCZMCIZOHE-GZBOUJLJSA-N. The full InChI is InChI=1S/C11H20O2/c1-5-6-11(12)9(3)7-8(2)10(4)13-11/h5,8-10,12H,1,6-7H2,2-4H3/t8-,9+,10-,11?/m1/s1.
What are the key properties of (3S,5R,6R)-3,5,6-trimethyl-2-prop-2-enyloxan-2-ol?
(3S,5R,6R)-3,5,6-trimethyl-2-prop-2-enyloxan-2-ol has a molecular weight of 184.28 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,6R)-3,5,6-trimethyl-2-prop-2-enyloxan-2-ol is sourced from PubChem (CID 58223642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).