(4S,5R)-5-butyl-2,2,4-trimethyl-3,4,5,6-tetrahydrochromene

C16H26O — CID 57215776

IUPAC(4S,5R)-5-butyl-2,2,4-trimethyl-3,4,5,6-tetrahydrochromene
SMILESCCCC[C@@H]1CC=CC2=C1[C@@H](C)CC(C)(C)O2
InChIInChI=1S/C16H26O/c1-5-6-8-13-9-7-10-14-15(13)12(2)11-16(3,4)17-14/h7,10,12-13H,5-6,8-9,11H2,1-4H3/t12-,13+/m0/s1
InChIKeyCRRYALLZSKYYSG-QWHCGFSZSA-N
MW234.38 g/mol
LogP4.84
Rot. Bonds3

About (4S,5R)-5-butyl-2,2,4-trimethyl-3,4,5,6-tetrahydrochromene

(4S,5R)-5-butyl-2,2,4-trimethyl-3,4,5,6-tetrahydrochromene (PubChem CID 57215776) has the molecular formula C16H26O and a molecular weight of 234.38 g/mol. Its IUPAC name is (4S,5R)-5-butyl-2,2,4-trimethyl-3,4,5,6-tetrahydrochromene.

Molecular Properties

Compound Name(4S,5R)-5-butyl-2,2,4-trimethyl-3,4,5,6-tetrahydrochromene
PubChem CID57215776
Molecular FormulaC16H26O
Molecular Weight234.38 g/mol
Exact Mass234.20
IUPAC Name(4S,5R)-5-butyl-2,2,4-trimethyl-3,4,5,6-tetrahydrochromene
SMILESCCCC[C@@H]1CC=CC2=C1[C@@H](C)CC(C)(C)O2
InChIInChI=1S/C16H26O/c1-5-6-8-13-9-7-10-14-15(13)12(2)11-16(3,4)17-14/h7,10,12-13H,5-6,8-9,11H2,1-4H3/t12-,13+/m0/s1
InChIKeyCRRYALLZSKYYSG-QWHCGFSZSA-N
XLogP4.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.38
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-butyl-2,2,4-trimethyl-3,4,5,6-tetrahydrochromene?
The IUPAC name of (4S,5R)-5-butyl-2,2,4-trimethyl-3,4,5,6-tetrahydrochromene (CID 57215776) is (4S,5R)-5-butyl-2,2,4-trimethyl-3,4,5,6-tetrahydrochromene.
What is the SMILES notation for (4S,5R)-5-butyl-2,2,4-trimethyl-3,4,5,6-tetrahydrochromene?
The canonical SMILES for (4S,5R)-5-butyl-2,2,4-trimethyl-3,4,5,6-tetrahydrochromene is CCCC[C@@H]1CC=CC2=C1[C@@H](C)CC(C)(C)O2.
What is the InChIKey of (4S,5R)-5-butyl-2,2,4-trimethyl-3,4,5,6-tetrahydrochromene?
The InChIKey is CRRYALLZSKYYSG-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H26O/c1-5-6-8-13-9-7-10-14-15(13)12(2)11-16(3,4)17-14/h7,10,12-13H,5-6,8-9,11H2,1-4H3/t12-,13+/m0/s1.
What are the key properties of (4S,5R)-5-butyl-2,2,4-trimethyl-3,4,5,6-tetrahydrochromene?
(4S,5R)-5-butyl-2,2,4-trimethyl-3,4,5,6-tetrahydrochromene has a molecular weight of 234.38 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-butyl-2,2,4-trimethyl-3,4,5,6-tetrahydrochromene is sourced from PubChem (CID 57215776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).