(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-(oxan-2-yloxy)furan-2-one

C24H36O5 — CID 22882744

IUPAC(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-(oxan-2-yloxy)furan-2-one
SMILESC[C@H](CCC1=C[C@](C)(OC2CCCCO2)C(=O)O1)[C@H]1CCC2C(=O)CCC[C@@]21C
InChIInChI=1S/C24H36O5/c1-16(18-11-12-19-20(25)7-6-13-23(18,19)2)9-10-17-15-24(3,22(26)28-17)29-21-8-4-5-14-27-21/h15-16,18-19,21H,4-14H2,1-3H3/t16-,18-,19?,21?,23-,24+/m1/s1
InChIKeyJAJHIVADHPEIKM-ISGZKAIUSA-N
MW404.55 g/mol
LogP4.93
Rot. Bonds6

About (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-(oxan-2-yloxy)furan-2-one

(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-(oxan-2-yloxy)furan-2-one (PubChem CID 22882744) has the molecular formula C24H36O5 and a molecular weight of 404.55 g/mol. Its IUPAC name is (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-(oxan-2-yloxy)furan-2-one.

Molecular Properties

Compound Name(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-(oxan-2-yloxy)furan-2-one
PubChem CID22882744
Molecular FormulaC24H36O5
Molecular Weight404.55 g/mol
Exact Mass404.26
IUPAC Name(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-(oxan-2-yloxy)furan-2-one
SMILESC[C@H](CCC1=C[C@](C)(OC2CCCCO2)C(=O)O1)[C@H]1CCC2C(=O)CCC[C@@]21C
InChIInChI=1S/C24H36O5/c1-16(18-11-12-19-20(25)7-6-13-23(18,19)2)9-10-17-15-24(3,22(26)28-17)29-21-8-4-5-14-27-21/h15-16,18-19,21H,4-14H2,1-3H3/t16-,18-,19?,21?,23-,24+/m1/s1
InChIKeyJAJHIVADHPEIKM-ISGZKAIUSA-N
XLogP4.93
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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-(oxan-2-yloxy)furan-2-one with MolForge

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Launch Full Analysis

Related Compounds

(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
(3R)-5-[(3R)-3-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-[tert-butyl(dimethyl)silyl]oxy-3-methylfuran-2-one
CID 57178725
(3R)-5-[(3R)-3-[(1R,7aS)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-hydroxy-3-methylfuran-2-one
CID 70216068
(3S)-5-[(3R)-3-[(1R,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-hydroxy-3-methylfuran-2-one
CID 70219320
(3S)-5-[(3R)-3-[(1R,7aR)-4-(iodomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-hydroxy-3-methylfuran-2-one
CID 57190145
(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
(3aR,7aR)-1-(6,6-dimethylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 59977746
(7aR)-1-butan-2-yl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 58846976
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
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-[(2S)-6,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane;ethene
CID 142996252
(2S,6R)-6-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptanoic acid
CID 57131204

Frequently Asked Questions

What is the IUPAC name of (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-(oxan-2-yloxy)furan-2-one?
The IUPAC name of (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-(oxan-2-yloxy)furan-2-one (CID 22882744) is (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-(oxan-2-yloxy)furan-2-one.
What is the SMILES notation for (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-(oxan-2-yloxy)furan-2-one?
The canonical SMILES for (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-(oxan-2-yloxy)furan-2-one is C[C@H](CCC1=C[C@](C)(OC2CCCCO2)C(=O)O1)[C@H]1CCC2C(=O)CCC[C@@]21C.
What is the InChIKey of (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-(oxan-2-yloxy)furan-2-one?
The InChIKey is JAJHIVADHPEIKM-ISGZKAIUSA-N. The full InChI is InChI=1S/C24H36O5/c1-16(18-11-12-19-20(25)7-6-13-23(18,19)2)9-10-17-15-24(3,22(26)28-17)29-21-8-4-5-14-27-21/h15-16,18-19,21H,4-14H2,1-3H3/t16-,18-,19?,21?,23-,24+/m1/s1.
What are the key properties of (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-(oxan-2-yloxy)furan-2-one?
(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-(oxan-2-yloxy)furan-2-one has a molecular weight of 404.55 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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-(oxan-2-yloxy)furan-2-one is sourced from PubChem (CID 22882744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).