(4aR,5S,8aR)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-2-oxo-3,4,5,6,7,8-hexahydrochromene-8a-carbaldehyde

C15H24O4 — CID 95565502

IUPAC(4aR,5S,8aR)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-2-oxo-3,4,5,6,7,8-hexahydrochromene-8a-carbaldehyde
SMILESCC(C)(C)O[C@H]1CCC[C@@]2(C=O)OC(=O)CC[C@]12C
InChIInChI=1S/C15H24O4/c1-13(2,3)18-11-6-5-8-15(10-16)14(11,4)9-7-12(17)19-15/h10-11H,5-9H2,1-4H3/t11-,14+,15-/m0/s1
InChIKeyPOIJIHKZSRMCOL-GLQYFDAESA-N
MW268.35 g/mol
LogP2.63
Rot. Bonds2

About (4aR,5S,8aR)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-2-oxo-3,4,5,6,7,8-hexahydrochromene-8a-carbaldehyde

(4aR,5S,8aR)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-2-oxo-3,4,5,6,7,8-hexahydrochromene-8a-carbaldehyde (PubChem CID 95565502) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is (4aR,5S,8aR)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-2-oxo-3,4,5,6,7,8-hexahydrochromene-8a-carbaldehyde.

Molecular Properties

Compound Name(4aR,5S,8aR)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-2-oxo-3,4,5,6,7,8-hexahydrochromene-8a-carbaldehyde
PubChem CID95565502
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name(4aR,5S,8aR)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-2-oxo-3,4,5,6,7,8-hexahydrochromene-8a-carbaldehyde
SMILESCC(C)(C)O[C@H]1CCC[C@@]2(C=O)OC(=O)CC[C@]12C
InChIInChI=1S/C15H24O4/c1-13(2,3)18-11-6-5-8-15(10-16)14(11,4)9-7-12(17)19-15/h10-11H,5-9H2,1-4H3/t11-,14+,15-/m0/s1
InChIKeyPOIJIHKZSRMCOL-GLQYFDAESA-N
XLogP2.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (4aR,5S,8aR)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-2-oxo-3,4,5,6,7,8-hexahydrochromene-8a-carbaldehyde with MolForge

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Related Compounds

(2S,3aR,4S,7aS)-2-methoxy-3a-methyl-4-[(2-methylpropan-2-yl)oxy]-2,3,4,5,6,7-hexahydro-1-benzofuran-7a-carbaldehyde
CID 102586486
(4aS)-1-but-3-enyl-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 56613995
2-[(1S,2S,6Z)-1-methyl-2-[(2-methylpropan-2-yl)oxy]-6-(2-oxoethylidene)cyclohexyl]acetaldehyde
CID 134860112
[(1S,5S,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7-hexahydroinden-5-yl] formate
CID 11747128
5,9,9-trimethyloxonan-2-one
CID 11148110
5-[(E)-3,3-dimethylbut-1-enyl]-5-methyloxolan-2-one
CID 146344730
(5R)-5-methoxy-6,6-dimethyloxan-2-one
CID 101461458
5-methoxy-6,6-dimethyloxan-2-one
CID 153365185
(1S,4aS,5S,8aR)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-ol
CID 21309361
(5R,9R)-8,9-ditert-butyl-9-methyl-1-oxaspiro[4.4]nonan-2-one
CID 58756631
5-(cyclobutylmethyl)-5-methyloxolan-2-one
CID 103439680
5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-2-one
CID 12742959

Frequently Asked Questions

What is the IUPAC name of (4aR,5S,8aR)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-2-oxo-3,4,5,6,7,8-hexahydrochromene-8a-carbaldehyde?
The IUPAC name of (4aR,5S,8aR)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-2-oxo-3,4,5,6,7,8-hexahydrochromene-8a-carbaldehyde (CID 95565502) is (4aR,5S,8aR)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-2-oxo-3,4,5,6,7,8-hexahydrochromene-8a-carbaldehyde.
What is the SMILES notation for (4aR,5S,8aR)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-2-oxo-3,4,5,6,7,8-hexahydrochromene-8a-carbaldehyde?
The canonical SMILES for (4aR,5S,8aR)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-2-oxo-3,4,5,6,7,8-hexahydrochromene-8a-carbaldehyde is CC(C)(C)O[C@H]1CCC[C@@]2(C=O)OC(=O)CC[C@]12C.
What is the InChIKey of (4aR,5S,8aR)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-2-oxo-3,4,5,6,7,8-hexahydrochromene-8a-carbaldehyde?
The InChIKey is POIJIHKZSRMCOL-GLQYFDAESA-N. The full InChI is InChI=1S/C15H24O4/c1-13(2,3)18-11-6-5-8-15(10-16)14(11,4)9-7-12(17)19-15/h10-11H,5-9H2,1-4H3/t11-,14+,15-/m0/s1.
What are the key properties of (4aR,5S,8aR)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-2-oxo-3,4,5,6,7,8-hexahydrochromene-8a-carbaldehyde?
(4aR,5S,8aR)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-2-oxo-3,4,5,6,7,8-hexahydrochromene-8a-carbaldehyde has a molecular weight of 268.35 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,8aR)-4a-methyl-5-[(2-methylpropan-2-yl)oxy]-2-oxo-3,4,5,6,7,8-hexahydrochromene-8a-carbaldehyde is sourced from PubChem (CID 95565502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).