(3R,4S)-2-[(2R)-butan-2-yl]-3,4,6-trimethyl-3,4-dihydro-2H-pyran

C12H22O — CID 90352354

IUPAC(3R,4S)-2-[(2R)-butan-2-yl]-3,4,6-trimethyl-3,4-dihydro-2H-pyran
SMILESCC[C@@H](C)C1OC(C)=C[C@@H](C)[C@H]1C
InChIInChI=1S/C12H22O/c1-6-8(2)12-11(5)9(3)7-10(4)13-12/h7-9,11-12H,6H2,1-5H3/t8-,9-,11-,12?/m1/s1
InChIKeyGBVMVCRENUUTGB-NGDGXVTOSA-N
MW182.31 g/mol
LogP3.61
Rot. Bonds2

About (3R,4S)-2-[(2R)-butan-2-yl]-3,4,6-trimethyl-3,4-dihydro-2H-pyran

(3R,4S)-2-[(2R)-butan-2-yl]-3,4,6-trimethyl-3,4-dihydro-2H-pyran (PubChem CID 90352354) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is (3R,4S)-2-[(2R)-butan-2-yl]-3,4,6-trimethyl-3,4-dihydro-2H-pyran.

Molecular Properties

Compound Name(3R,4S)-2-[(2R)-butan-2-yl]-3,4,6-trimethyl-3,4-dihydro-2H-pyran
PubChem CID90352354
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name(3R,4S)-2-[(2R)-butan-2-yl]-3,4,6-trimethyl-3,4-dihydro-2H-pyran
SMILESCC[C@@H](C)C1OC(C)=C[C@@H](C)[C@H]1C
InChIInChI=1S/C12H22O/c1-6-8(2)12-11(5)9(3)7-10(4)13-12/h7-9,11-12H,6H2,1-5H3/t8-,9-,11-,12?/m1/s1
InChIKeyGBVMVCRENUUTGB-NGDGXVTOSA-N
XLogP3.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-2-[(2R)-butan-2-yl]-3,4,6-trimethyl-3,4-dihydro-2H-pyran?
The IUPAC name of (3R,4S)-2-[(2R)-butan-2-yl]-3,4,6-trimethyl-3,4-dihydro-2H-pyran (CID 90352354) is (3R,4S)-2-[(2R)-butan-2-yl]-3,4,6-trimethyl-3,4-dihydro-2H-pyran.
What is the SMILES notation for (3R,4S)-2-[(2R)-butan-2-yl]-3,4,6-trimethyl-3,4-dihydro-2H-pyran?
The canonical SMILES for (3R,4S)-2-[(2R)-butan-2-yl]-3,4,6-trimethyl-3,4-dihydro-2H-pyran is CC[C@@H](C)C1OC(C)=C[C@@H](C)[C@H]1C.
What is the InChIKey of (3R,4S)-2-[(2R)-butan-2-yl]-3,4,6-trimethyl-3,4-dihydro-2H-pyran?
The InChIKey is GBVMVCRENUUTGB-NGDGXVTOSA-N. The full InChI is InChI=1S/C12H22O/c1-6-8(2)12-11(5)9(3)7-10(4)13-12/h7-9,11-12H,6H2,1-5H3/t8-,9-,11-,12?/m1/s1.
What are the key properties of (3R,4S)-2-[(2R)-butan-2-yl]-3,4,6-trimethyl-3,4-dihydro-2H-pyran?
(3R,4S)-2-[(2R)-butan-2-yl]-3,4,6-trimethyl-3,4-dihydro-2H-pyran has a molecular weight of 182.31 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-2-[(2R)-butan-2-yl]-3,4,6-trimethyl-3,4-dihydro-2H-pyran is sourced from PubChem (CID 90352354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).