[(1R,4aS,8aS)-3-(4-methylpent-3-enyl)-5,8-dioxo-1,4,4a,8a-tetrahydronaphthalen-1-yl] acetate

C18H22O4 — CID 11066599

IUPAC[(1R,4aS,8aS)-3-(4-methylpent-3-enyl)-5,8-dioxo-1,4,4a,8a-tetrahydronaphthalen-1-yl] acetate
SMILESCC(=O)O[C@@H]1C=C(CCC=C(C)C)C[C@@H]2C(=O)C=CC(=O)[C@@H]21
InChIInChI=1S/C18H22O4/c1-11(2)5-4-6-13-9-14-15(20)7-8-16(21)18(14)17(10-13)22-12(3)19/h5,7-8,10,14,17-18H,4,6,9H2,1-3H3/t14-,17-,18-/m1/s1
InChIKeyBFLNYUAAFPJQEK-ZTFGCOKTSA-N
MW302.37 g/mol
LogP2.93
Rot. Bonds4

About [(1R,4aS,8aS)-3-(4-methylpent-3-enyl)-5,8-dioxo-1,4,4a,8a-tetrahydronaphthalen-1-yl] acetate

[(1R,4aS,8aS)-3-(4-methylpent-3-enyl)-5,8-dioxo-1,4,4a,8a-tetrahydronaphthalen-1-yl] acetate (PubChem CID 11066599) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is [(1R,4aS,8aS)-3-(4-methylpent-3-enyl)-5,8-dioxo-1,4,4a,8a-tetrahydronaphthalen-1-yl] acetate.

Molecular Properties

Compound Name[(1R,4aS,8aS)-3-(4-methylpent-3-enyl)-5,8-dioxo-1,4,4a,8a-tetrahydronaphthalen-1-yl] acetate
PubChem CID11066599
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name[(1R,4aS,8aS)-3-(4-methylpent-3-enyl)-5,8-dioxo-1,4,4a,8a-tetrahydronaphthalen-1-yl] acetate
SMILESCC(=O)O[C@@H]1C=C(CCC=C(C)C)C[C@@H]2C(=O)C=CC(=O)[C@@H]21
InChIInChI=1S/C18H22O4/c1-11(2)5-4-6-13-9-14-15(20)7-8-16(21)18(14)17(10-13)22-12(3)19/h5,7-8,10,14,17-18H,4,6,9H2,1-3H3/t14-,17-,18-/m1/s1
InChIKeyBFLNYUAAFPJQEK-ZTFGCOKTSA-N
XLogP2.93
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 131751132
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Eunicea sesquiterpenoid 7
CID 11703004
Sarcostolide B
CID 24970449
Sarcostolide F
CID 24970506
Acremeremophilane B
CID 132520154
Eunicea sesquiterpenoid 6
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Gersemolide
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Methyl Tortuosoate
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Sarcostolide A
CID 24970448
Sarcostolide D
CID 24970450

Frequently Asked Questions

What is the IUPAC name of [(1R,4aS,8aS)-3-(4-methylpent-3-enyl)-5,8-dioxo-1,4,4a,8a-tetrahydronaphthalen-1-yl] acetate?
The IUPAC name of [(1R,4aS,8aS)-3-(4-methylpent-3-enyl)-5,8-dioxo-1,4,4a,8a-tetrahydronaphthalen-1-yl] acetate (CID 11066599) is [(1R,4aS,8aS)-3-(4-methylpent-3-enyl)-5,8-dioxo-1,4,4a,8a-tetrahydronaphthalen-1-yl] acetate.
What is the SMILES notation for [(1R,4aS,8aS)-3-(4-methylpent-3-enyl)-5,8-dioxo-1,4,4a,8a-tetrahydronaphthalen-1-yl] acetate?
The canonical SMILES for [(1R,4aS,8aS)-3-(4-methylpent-3-enyl)-5,8-dioxo-1,4,4a,8a-tetrahydronaphthalen-1-yl] acetate is CC(=O)O[C@@H]1C=C(CCC=C(C)C)C[C@@H]2C(=O)C=CC(=O)[C@@H]21.
What is the InChIKey of [(1R,4aS,8aS)-3-(4-methylpent-3-enyl)-5,8-dioxo-1,4,4a,8a-tetrahydronaphthalen-1-yl] acetate?
The InChIKey is BFLNYUAAFPJQEK-ZTFGCOKTSA-N. The full InChI is InChI=1S/C18H22O4/c1-11(2)5-4-6-13-9-14-15(20)7-8-16(21)18(14)17(10-13)22-12(3)19/h5,7-8,10,14,17-18H,4,6,9H2,1-3H3/t14-,17-,18-/m1/s1.
What are the key properties of [(1R,4aS,8aS)-3-(4-methylpent-3-enyl)-5,8-dioxo-1,4,4a,8a-tetrahydronaphthalen-1-yl] acetate?
[(1R,4aS,8aS)-3-(4-methylpent-3-enyl)-5,8-dioxo-1,4,4a,8a-tetrahydronaphthalen-1-yl] acetate has a molecular weight of 302.37 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4aS,8aS)-3-(4-methylpent-3-enyl)-5,8-dioxo-1,4,4a,8a-tetrahydronaphthalen-1-yl] acetate is sourced from PubChem (CID 11066599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).