5-[(3R)-3-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-methoxy-3-methyloxolan-2-one

C20H32O4 — CID 59934874

IUPAC5-[(3R)-3-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-methoxy-3-methyloxolan-2-one
SMILESCOC1(C)CC(CC[C@@H](C)[C@H]2CCC3C(=O)CCC[C@@]32C)OC1=O
InChIInChI=1S/C20H32O4/c1-13(7-8-14-12-20(3,23-4)18(22)24-14)15-9-10-16-17(21)6-5-11-19(15,16)2/h13-16H,5-12H2,1-4H3/t13-,14?,15-,16?,19-,20?/m1/s1
InChIKeyDURQWICDCPRLGD-RYDJKWBYSA-N
MW336.47 g/mol
LogP3.91
Rot. Bonds5

About 5-[(3R)-3-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-methoxy-3-methyloxolan-2-one

5-[(3R)-3-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-methoxy-3-methyloxolan-2-one (PubChem CID 59934874) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is 5-[(3R)-3-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-methoxy-3-methyloxolan-2-one.

Molecular Properties

Compound Name5-[(3R)-3-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-methoxy-3-methyloxolan-2-one
PubChem CID59934874
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name5-[(3R)-3-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-methoxy-3-methyloxolan-2-one
SMILESCOC1(C)CC(CC[C@@H](C)[C@H]2CCC3C(=O)CCC[C@@]32C)OC1=O
InChIInChI=1S/C20H32O4/c1-13(7-8-14-12-20(3,23-4)18(22)24-14)15-9-10-16-17(21)6-5-11-19(15,16)2/h13-16H,5-12H2,1-4H3/t13-,14?,15-,16?,19-,20?/m1/s1
InChIKeyDURQWICDCPRLGD-RYDJKWBYSA-N
XLogP3.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-[(3R)-3-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-methoxy-3-methyloxolan-2-one with MolForge

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Related Compounds

6-[3-[(1R,7aR)-4-methanidylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-5-oxaspiro[2.4]heptan-4-one;yttrium
CID 59043525
(1R,3aR,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 68940746
(7aR)-1-butan-2-yl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 58846976
(3aR,7aR)-1-(6,6-dimethylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 59977746
(3S,5S)-5-[(2R)-2-[(1R,7aS)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methyloxolan-2-one
CID 70187085
(3S)-5-[(3R)-3-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-methyl-3-trimethylsilyloxyfuran-2-one
CID 57037777
(5S)-5-[(2R)-2-[(1R)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylideneoxolan-2-one
CID 70187172
methyl (2R,6R)-6-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoate
CID 57043078
2-[(1R,3aR,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl acetate
CID 71098684
(7aR)-1-(1,1-dimethoxypropan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 171037022
(1R,3aR,7aR)-1-[(2S)-1,1-dimethoxypropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 59153470
(7aR)-1-[(2S)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane;ethene
CID 142996252

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-methoxy-3-methyloxolan-2-one?
The IUPAC name of 5-[(3R)-3-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-methoxy-3-methyloxolan-2-one (CID 59934874) is 5-[(3R)-3-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-methoxy-3-methyloxolan-2-one.
What is the SMILES notation for 5-[(3R)-3-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-methoxy-3-methyloxolan-2-one?
The canonical SMILES for 5-[(3R)-3-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-methoxy-3-methyloxolan-2-one is COC1(C)CC(CC[C@@H](C)[C@H]2CCC3C(=O)CCC[C@@]32C)OC1=O.
What is the InChIKey of 5-[(3R)-3-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-methoxy-3-methyloxolan-2-one?
The InChIKey is DURQWICDCPRLGD-RYDJKWBYSA-N. The full InChI is InChI=1S/C20H32O4/c1-13(7-8-14-12-20(3,23-4)18(22)24-14)15-9-10-16-17(21)6-5-11-19(15,16)2/h13-16H,5-12H2,1-4H3/t13-,14?,15-,16?,19-,20?/m1/s1.
What are the key properties of 5-[(3R)-3-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-methoxy-3-methyloxolan-2-one?
5-[(3R)-3-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-methoxy-3-methyloxolan-2-one has a molecular weight of 336.47 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-methoxy-3-methyloxolan-2-one is sourced from PubChem (CID 59934874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).