[(1S,5S,6S,8R)-8-acetyloxy-5-(1,3-dihydroxy-3-methylpent-4-enyl)-1,5,6-trimethyl-2-oxo-4,6,7,8-tetrahydro-3H-naphthalen-1-yl]methyl acetate

C24H36O7 — CID 11844108

IUPAC[(1S,5S,6S,8R)-8-acetyloxy-5-(1,3-dihydroxy-3-methylpent-4-enyl)-1,5,6-trimethyl-2-oxo-4,6,7,8-tetrahydro-3H-naphthalen-1-yl]methyl acetate
SMILESC=CC(C)(O)CC(O)[C@]1(C)C2=C([C@H](OC(C)=O)C[C@@H]1C)[C@@](C)(COC(C)=O)C(=O)CC2
InChIInChI=1S/C24H36O7/c1-8-22(5,29)12-20(28)24(7)14(2)11-18(31-16(4)26)21-17(24)9-10-19(27)23(21,6)13-30-15(3)25/h8,14,18,20,28-29H,1,9-13H2,2-7H3/t14-,18+,20?,22?,23-,24-/m0/s1
InChIKeyQIFOGQJGAIFKAU-CPWZQVCFSA-N
MW436.55 g/mol
LogP2.88
Rot. Bonds7

About [(1S,5S,6S,8R)-8-acetyloxy-5-(1,3-dihydroxy-3-methylpent-4-enyl)-1,5,6-trimethyl-2-oxo-4,6,7,8-tetrahydro-3H-naphthalen-1-yl]methyl acetate

[(1S,5S,6S,8R)-8-acetyloxy-5-(1,3-dihydroxy-3-methylpent-4-enyl)-1,5,6-trimethyl-2-oxo-4,6,7,8-tetrahydro-3H-naphthalen-1-yl]methyl acetate (PubChem CID 11844108) has the molecular formula C24H36O7 and a molecular weight of 436.55 g/mol. Its IUPAC name is [(1S,5S,6S,8R)-8-acetyloxy-5-(1,3-dihydroxy-3-methylpent-4-enyl)-1,5,6-trimethyl-2-oxo-4,6,7,8-tetrahydro-3H-naphthalen-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,5S,6S,8R)-8-acetyloxy-5-(1,3-dihydroxy-3-methylpent-4-enyl)-1,5,6-trimethyl-2-oxo-4,6,7,8-tetrahydro-3H-naphthalen-1-yl]methyl acetate
PubChem CID11844108
Molecular FormulaC24H36O7
Molecular Weight436.55 g/mol
Exact Mass436.25
IUPAC Name[(1S,5S,6S,8R)-8-acetyloxy-5-(1,3-dihydroxy-3-methylpent-4-enyl)-1,5,6-trimethyl-2-oxo-4,6,7,8-tetrahydro-3H-naphthalen-1-yl]methyl acetate
SMILESC=CC(C)(O)CC(O)[C@]1(C)C2=C([C@H](OC(C)=O)C[C@@H]1C)[C@@](C)(COC(C)=O)C(=O)CC2
InChIInChI=1S/C24H36O7/c1-8-22(5,29)12-20(28)24(7)14(2)11-18(31-16(4)26)21-17(24)9-10-19(27)23(21,6)13-30-15(3)25/h8,14,18,20,28-29H,1,9-13H2,2-7H3/t14-,18+,20?,22?,23-,24-/m0/s1
InChIKeyQIFOGQJGAIFKAU-CPWZQVCFSA-N
XLogP2.88
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,5S,6S,8R)-8-acetyloxy-5-(1,3-dihydroxy-3-methylpent-4-enyl)-1,5,6-trimethyl-2-oxo-4,6,7,8-tetrahydro-3H-naphthalen-1-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,5S,6S,8R)-8-acetyloxy-5-(1,3-dihydroxy-3-methylpent-4-enyl)-1,5,6-trimethyl-2-oxo-4,6,7,8-tetrahydro-3H-naphthalen-1-yl]methyl acetate?
The IUPAC name of [(1S,5S,6S,8R)-8-acetyloxy-5-(1,3-dihydroxy-3-methylpent-4-enyl)-1,5,6-trimethyl-2-oxo-4,6,7,8-tetrahydro-3H-naphthalen-1-yl]methyl acetate (CID 11844108) is [(1S,5S,6S,8R)-8-acetyloxy-5-(1,3-dihydroxy-3-methylpent-4-enyl)-1,5,6-trimethyl-2-oxo-4,6,7,8-tetrahydro-3H-naphthalen-1-yl]methyl acetate.
What is the SMILES notation for [(1S,5S,6S,8R)-8-acetyloxy-5-(1,3-dihydroxy-3-methylpent-4-enyl)-1,5,6-trimethyl-2-oxo-4,6,7,8-tetrahydro-3H-naphthalen-1-yl]methyl acetate?
The canonical SMILES for [(1S,5S,6S,8R)-8-acetyloxy-5-(1,3-dihydroxy-3-methylpent-4-enyl)-1,5,6-trimethyl-2-oxo-4,6,7,8-tetrahydro-3H-naphthalen-1-yl]methyl acetate is C=CC(C)(O)CC(O)[C@]1(C)C2=C([C@H](OC(C)=O)C[C@@H]1C)[C@@](C)(COC(C)=O)C(=O)CC2.
What is the InChIKey of [(1S,5S,6S,8R)-8-acetyloxy-5-(1,3-dihydroxy-3-methylpent-4-enyl)-1,5,6-trimethyl-2-oxo-4,6,7,8-tetrahydro-3H-naphthalen-1-yl]methyl acetate?
The InChIKey is QIFOGQJGAIFKAU-CPWZQVCFSA-N. The full InChI is InChI=1S/C24H36O7/c1-8-22(5,29)12-20(28)24(7)14(2)11-18(31-16(4)26)21-17(24)9-10-19(27)23(21,6)13-30-15(3)25/h8,14,18,20,28-29H,1,9-13H2,2-7H3/t14-,18+,20?,22?,23-,24-/m0/s1.
What are the key properties of [(1S,5S,6S,8R)-8-acetyloxy-5-(1,3-dihydroxy-3-methylpent-4-enyl)-1,5,6-trimethyl-2-oxo-4,6,7,8-tetrahydro-3H-naphthalen-1-yl]methyl acetate?
[(1S,5S,6S,8R)-8-acetyloxy-5-(1,3-dihydroxy-3-methylpent-4-enyl)-1,5,6-trimethyl-2-oxo-4,6,7,8-tetrahydro-3H-naphthalen-1-yl]methyl acetate has a molecular weight of 436.55 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,6S,8R)-8-acetyloxy-5-(1,3-dihydroxy-3-methylpent-4-enyl)-1,5,6-trimethyl-2-oxo-4,6,7,8-tetrahydro-3H-naphthalen-1-yl]methyl acetate is sourced from PubChem (CID 11844108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).