[(1S,3S,4aR,7S,8S,8aS)-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate

C24H36O4 — CID 134151402

IUPAC[(1S,3S,4aR,7S,8S,8aS)-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C[C@@H]2C=C[C@H](C)[C@H](CC[C@@H]3CC=CC(=O)O3)[C@@H]12
InChIInChI=1S/C24H36O4/c1-5-16(3)24(26)28-21-14-15(2)13-18-10-9-17(4)20(23(18)21)12-11-19-7-6-8-22(25)27-19/h6,8-10,15-21,23H,5,7,11-14H2,1-4H3/t15-,16-,17-,18-,19-,20-,21-,23-/m0/s1
InChIKeyVAIKQMPTJSLADN-UJJHIDPJSA-N
MW388.55 g/mol
LogP5.08
Rot. Bonds6

About [(1S,3S,4aR,7S,8S,8aS)-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate

[(1S,3S,4aR,7S,8S,8aS)-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate (PubChem CID 134151402) has the molecular formula C24H36O4 and a molecular weight of 388.55 g/mol. Its IUPAC name is [(1S,3S,4aR,7S,8S,8aS)-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate.

Molecular Properties

Compound Name[(1S,3S,4aR,7S,8S,8aS)-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate
PubChem CID134151402
Molecular FormulaC24H36O4
Molecular Weight388.55 g/mol
Exact Mass388.26
IUPAC Name[(1S,3S,4aR,7S,8S,8aS)-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C[C@@H]2C=C[C@H](C)[C@H](CC[C@@H]3CC=CC(=O)O3)[C@@H]12
InChIInChI=1S/C24H36O4/c1-5-16(3)24(26)28-21-14-15(2)13-18-10-9-17(4)20(23(18)21)12-11-19-7-6-8-22(25)27-19/h6,8-10,15-21,23H,5,7,11-14H2,1-4H3/t15-,16-,17-,18-,19-,20-,21-,23-/m0/s1
InChIKeyVAIKQMPTJSLADN-UJJHIDPJSA-N
XLogP5.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,3S,4aR,7S,8S,8aS)-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4aR,7S,8S,8aS)-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
The IUPAC name of [(1S,3S,4aR,7S,8S,8aS)-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate (CID 134151402) is [(1S,3S,4aR,7S,8S,8aS)-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate.
What is the SMILES notation for [(1S,3S,4aR,7S,8S,8aS)-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
The canonical SMILES for [(1S,3S,4aR,7S,8S,8aS)-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate is CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C[C@@H]2C=C[C@H](C)[C@H](CC[C@@H]3CC=CC(=O)O3)[C@@H]12.
What is the InChIKey of [(1S,3S,4aR,7S,8S,8aS)-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
The InChIKey is VAIKQMPTJSLADN-UJJHIDPJSA-N. The full InChI is InChI=1S/C24H36O4/c1-5-16(3)24(26)28-21-14-15(2)13-18-10-9-17(4)20(23(18)21)12-11-19-7-6-8-22(25)27-19/h6,8-10,15-21,23H,5,7,11-14H2,1-4H3/t15-,16-,17-,18-,19-,20-,21-,23-/m0/s1.
What are the key properties of [(1S,3S,4aR,7S,8S,8aS)-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
[(1S,3S,4aR,7S,8S,8aS)-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate has a molecular weight of 388.55 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,4aR,7S,8S,8aS)-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate is sourced from PubChem (CID 134151402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).