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

C24H36O6 — CID 132521485

IUPAC[(1S,3R,4S,6S,7R,8S,8aR)-4,6-dihydroxy-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)O[C@H]1C[C@@H](C)[C@H](O)C2=C[C@@H](O)[C@H](C)[C@H](CC[C@@H]3CC=CC(=O)O3)[C@H]21
InChIInChI=1S/C24H36O6/c1-5-13(2)24(28)30-20-11-14(3)23(27)18-12-19(25)15(4)17(22(18)20)10-9-16-7-6-8-21(26)29-16/h6,8,12-17,19-20,22-23,25,27H,5,7,9-11H2,1-4H3/t13-,14+,15+,16-,17-,19+,20-,22+,23-/m0/s1
InChIKeySUFMCVCPZXZQLY-RZAPNLABSA-N
MW420.55 g/mol
LogP3.17
Rot. Bonds6

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

[(1S,3R,4S,6S,7R,8S,8aR)-4,6-dihydroxy-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate (PubChem CID 132521485) has the molecular formula C24H36O6 and a molecular weight of 420.55 g/mol. Its IUPAC name is [(1S,3R,4S,6S,7R,8S,8aR)-4,6-dihydroxy-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate.

Molecular Properties

Compound Name[(1S,3R,4S,6S,7R,8S,8aR)-4,6-dihydroxy-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate
PubChem CID132521485
Molecular FormulaC24H36O6
Molecular Weight420.55 g/mol
Exact Mass420.25
IUPAC Name[(1S,3R,4S,6S,7R,8S,8aR)-4,6-dihydroxy-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)O[C@H]1C[C@@H](C)[C@H](O)C2=C[C@@H](O)[C@H](C)[C@H](CC[C@@H]3CC=CC(=O)O3)[C@H]21
InChIInChI=1S/C24H36O6/c1-5-13(2)24(28)30-20-11-14(3)23(27)18-12-19(25)15(4)17(22(18)20)10-9-16-7-6-8-21(26)29-16/h6,8,12-17,19-20,22-23,25,27H,5,7,9-11H2,1-4H3/t13-,14+,15+,16-,17-,19+,20-,22+,23-/m0/s1
InChIKeySUFMCVCPZXZQLY-RZAPNLABSA-N
XLogP3.17
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4S,6S,7R,8S,8aR)-4,6-dihydroxy-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
The IUPAC name of [(1S,3R,4S,6S,7R,8S,8aR)-4,6-dihydroxy-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate (CID 132521485) is [(1S,3R,4S,6S,7R,8S,8aR)-4,6-dihydroxy-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate.
What is the SMILES notation for [(1S,3R,4S,6S,7R,8S,8aR)-4,6-dihydroxy-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
The canonical SMILES for [(1S,3R,4S,6S,7R,8S,8aR)-4,6-dihydroxy-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate is CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)[C@H](O)C2=C[C@@H](O)[C@H](C)[C@H](CC[C@@H]3CC=CC(=O)O3)[C@H]21.
What is the InChIKey of [(1S,3R,4S,6S,7R,8S,8aR)-4,6-dihydroxy-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
The InChIKey is SUFMCVCPZXZQLY-RZAPNLABSA-N. The full InChI is InChI=1S/C24H36O6/c1-5-13(2)24(28)30-20-11-14(3)23(27)18-12-19(25)15(4)17(22(18)20)10-9-16-7-6-8-21(26)29-16/h6,8,12-17,19-20,22-23,25,27H,5,7,9-11H2,1-4H3/t13-,14+,15+,16-,17-,19+,20-,22+,23-/m0/s1.
What are the key properties of [(1S,3R,4S,6S,7R,8S,8aR)-4,6-dihydroxy-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
[(1S,3R,4S,6S,7R,8S,8aR)-4,6-dihydroxy-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate has a molecular weight of 420.55 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4S,6S,7R,8S,8aR)-4,6-dihydroxy-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate is sourced from PubChem (CID 132521485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).