(3S,4R,6R)-3,4,6-trimethyl-2-(2-methylpropyl)oxane

C12H24O — CID 153093086

IUPAC(3S,4R,6R)-3,4,6-trimethyl-2-(2-methylpropyl)oxane
SMILESCC(C)CC1O[C@H](C)C[C@@H](C)[C@@H]1C
InChIInChI=1S/C12H24O/c1-8(2)6-12-11(5)9(3)7-10(4)13-12/h8-12H,6-7H2,1-5H3/t9-,10-,11+,12?/m1/s1
InChIKeyIRBIXRCHTWQTGX-YIBTVLSRSA-N
MW184.32 g/mol
LogP3.48
Rot. Bonds2

About (3S,4R,6R)-3,4,6-trimethyl-2-(2-methylpropyl)oxane

(3S,4R,6R)-3,4,6-trimethyl-2-(2-methylpropyl)oxane (PubChem CID 153093086) has the molecular formula C12H24O and a molecular weight of 184.32 g/mol. Its IUPAC name is (3S,4R,6R)-3,4,6-trimethyl-2-(2-methylpropyl)oxane.

Molecular Properties

Compound Name(3S,4R,6R)-3,4,6-trimethyl-2-(2-methylpropyl)oxane
PubChem CID153093086
Molecular FormulaC12H24O
Molecular Weight184.32 g/mol
Exact Mass184.18
IUPAC Name(3S,4R,6R)-3,4,6-trimethyl-2-(2-methylpropyl)oxane
SMILESCC(C)CC1O[C@H](C)C[C@@H](C)[C@@H]1C
InChIInChI=1S/C12H24O/c1-8(2)6-12-11(5)9(3)7-10(4)13-12/h8-12H,6-7H2,1-5H3/t9-,10-,11+,12?/m1/s1
InChIKeyIRBIXRCHTWQTGX-YIBTVLSRSA-N
XLogP3.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.32
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,6R)-3,4,6-trimethyl-2-(2-methylpropyl)oxane?
The IUPAC name of (3S,4R,6R)-3,4,6-trimethyl-2-(2-methylpropyl)oxane (CID 153093086) is (3S,4R,6R)-3,4,6-trimethyl-2-(2-methylpropyl)oxane.
What is the SMILES notation for (3S,4R,6R)-3,4,6-trimethyl-2-(2-methylpropyl)oxane?
The canonical SMILES for (3S,4R,6R)-3,4,6-trimethyl-2-(2-methylpropyl)oxane is CC(C)CC1O[C@H](C)C[C@@H](C)[C@@H]1C.
What is the InChIKey of (3S,4R,6R)-3,4,6-trimethyl-2-(2-methylpropyl)oxane?
The InChIKey is IRBIXRCHTWQTGX-YIBTVLSRSA-N. The full InChI is InChI=1S/C12H24O/c1-8(2)6-12-11(5)9(3)7-10(4)13-12/h8-12H,6-7H2,1-5H3/t9-,10-,11+,12?/m1/s1.
What are the key properties of (3S,4R,6R)-3,4,6-trimethyl-2-(2-methylpropyl)oxane?
(3S,4R,6R)-3,4,6-trimethyl-2-(2-methylpropyl)oxane has a molecular weight of 184.32 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6R)-3,4,6-trimethyl-2-(2-methylpropyl)oxane is sourced from PubChem (CID 153093086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).