methyl (1S,7aR)-1-acetyloxy-4,4,7a-trimethyl-2-oxo-6,7-dihydro-5H-indene-1-carboxylate

C16H22O5 — CID 102345261

IUPACmethyl (1S,7aR)-1-acetyloxy-4,4,7a-trimethyl-2-oxo-6,7-dihydro-5H-indene-1-carboxylate
SMILESCOC(=O)[C@@]1(OC(C)=O)C(=O)C=C2C(C)(C)CCC[C@]21C
InChIInChI=1S/C16H22O5/c1-10(17)21-16(13(19)20-5)12(18)9-11-14(2,3)7-6-8-15(11,16)4/h9H,6-8H2,1-5H3/t15-,16+/m1/s1
InChIKeyCSUXQYKMJIKPQU-CVEARBPZSA-N
MW294.35 g/mol
LogP2.19
Rot. Bonds2

About methyl (1S,7aR)-1-acetyloxy-4,4,7a-trimethyl-2-oxo-6,7-dihydro-5H-indene-1-carboxylate

methyl (1S,7aR)-1-acetyloxy-4,4,7a-trimethyl-2-oxo-6,7-dihydro-5H-indene-1-carboxylate (PubChem CID 102345261) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is methyl (1S,7aR)-1-acetyloxy-4,4,7a-trimethyl-2-oxo-6,7-dihydro-5H-indene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,7aR)-1-acetyloxy-4,4,7a-trimethyl-2-oxo-6,7-dihydro-5H-indene-1-carboxylate
PubChem CID102345261
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Namemethyl (1S,7aR)-1-acetyloxy-4,4,7a-trimethyl-2-oxo-6,7-dihydro-5H-indene-1-carboxylate
SMILESCOC(=O)[C@@]1(OC(C)=O)C(=O)C=C2C(C)(C)CCC[C@]21C
InChIInChI=1S/C16H22O5/c1-10(17)21-16(13(19)20-5)12(18)9-11-14(2,3)7-6-8-15(11,16)4/h9H,6-8H2,1-5H3/t15-,16+/m1/s1
InChIKeyCSUXQYKMJIKPQU-CVEARBPZSA-N
XLogP2.19
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (1S,7aR)-1-acetyloxy-4,4,7a-trimethyl-2-oxo-6,7-dihydro-5H-indene-1-carboxylate with MolForge

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Related Compounds

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(1-methylcyclobutyl) acetate
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[(9R)-6-methoxy-1,1,4a-trimethyl-5,8-dioxo-2,3,4,4b,8a,9-hexahydrophenanthren-9-yl] acetate
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4a,8,8-trimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one
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methyl (1aR,1bS,3aR,4R,7aS,9aR)-1b-hydroxy-4,7a-dimethyl-9-oxo-9a-propan-2-yl-2,3,3a,5,6,7-hexahydro-1aH-phenanthro[1,2-b]oxirene-4-carboxylate
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(4,7,7-trimethyl-3-oxo-1-bicyclo[2.2.1]heptanyl) acetate
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methyl (1R,3aS,6aR)-6a-methyl-3-oxo-1-phenyl-1,4,5,6-tetrahydrocyclopenta[c]furan-3a-carboxylate
CID 102294596
[(1S)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate;[(1R)-1-methyl-6-oxocyclohexa-2,4-dien-1-yl] acetate
CID 139122662
dimethyl tetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaene-1,8-dicarboxylate
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(3-acetyl-3a,7,7-trimethyl-5,6-dihydro-4H-inden-1-yl) acetate
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Frequently Asked Questions

What is the IUPAC name of methyl (1S,7aR)-1-acetyloxy-4,4,7a-trimethyl-2-oxo-6,7-dihydro-5H-indene-1-carboxylate?
The IUPAC name of methyl (1S,7aR)-1-acetyloxy-4,4,7a-trimethyl-2-oxo-6,7-dihydro-5H-indene-1-carboxylate (CID 102345261) is methyl (1S,7aR)-1-acetyloxy-4,4,7a-trimethyl-2-oxo-6,7-dihydro-5H-indene-1-carboxylate.
What is the SMILES notation for methyl (1S,7aR)-1-acetyloxy-4,4,7a-trimethyl-2-oxo-6,7-dihydro-5H-indene-1-carboxylate?
The canonical SMILES for methyl (1S,7aR)-1-acetyloxy-4,4,7a-trimethyl-2-oxo-6,7-dihydro-5H-indene-1-carboxylate is COC(=O)[C@@]1(OC(C)=O)C(=O)C=C2C(C)(C)CCC[C@]21C.
What is the InChIKey of methyl (1S,7aR)-1-acetyloxy-4,4,7a-trimethyl-2-oxo-6,7-dihydro-5H-indene-1-carboxylate?
The InChIKey is CSUXQYKMJIKPQU-CVEARBPZSA-N. The full InChI is InChI=1S/C16H22O5/c1-10(17)21-16(13(19)20-5)12(18)9-11-14(2,3)7-6-8-15(11,16)4/h9H,6-8H2,1-5H3/t15-,16+/m1/s1.
What are the key properties of methyl (1S,7aR)-1-acetyloxy-4,4,7a-trimethyl-2-oxo-6,7-dihydro-5H-indene-1-carboxylate?
methyl (1S,7aR)-1-acetyloxy-4,4,7a-trimethyl-2-oxo-6,7-dihydro-5H-indene-1-carboxylate has a molecular weight of 294.35 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,7aR)-1-acetyloxy-4,4,7a-trimethyl-2-oxo-6,7-dihydro-5H-indene-1-carboxylate is sourced from PubChem (CID 102345261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).