methyl (3R,4aS,6R)-7-acetyl-3,6-dihydroxy-2,2-dimethyl-4a-(3-methylbut-2-enyl)-5-oxo-3,4-dihydrocyclopenta[b]pyran-6-carboxylate

C19H26O7 — CID 155543596

IUPACmethyl (3R,4aS,6R)-7-acetyl-3,6-dihydroxy-2,2-dimethyl-4a-(3-methylbut-2-enyl)-5-oxo-3,4-dihydrocyclopenta[b]pyran-6-carboxylate
SMILESCOC(=O)[C@]1(O)C(=O)[C@@]2(CC=C(C)C)C[C@@H](O)C(C)(C)OC2=C1C(C)=O
InChIInChI=1S/C19H26O7/c1-10(2)7-8-18-9-12(21)17(4,5)26-14(18)13(11(3)20)19(24,15(18)22)16(23)25-6/h7,12,21,24H,8-9H2,1-6H3/t12-,18+,19-/m1/s1
InChIKeyZQRQLDLOXZSDNY-ZUSMLRIVSA-N
MW366.41 g/mol
LogP1.22
Rot. Bonds4

About methyl (3R,4aS,6R)-7-acetyl-3,6-dihydroxy-2,2-dimethyl-4a-(3-methylbut-2-enyl)-5-oxo-3,4-dihydrocyclopenta[b]pyran-6-carboxylate

methyl (3R,4aS,6R)-7-acetyl-3,6-dihydroxy-2,2-dimethyl-4a-(3-methylbut-2-enyl)-5-oxo-3,4-dihydrocyclopenta[b]pyran-6-carboxylate (PubChem CID 155543596) has the molecular formula C19H26O7 and a molecular weight of 366.41 g/mol. Its IUPAC name is methyl (3R,4aS,6R)-7-acetyl-3,6-dihydroxy-2,2-dimethyl-4a-(3-methylbut-2-enyl)-5-oxo-3,4-dihydrocyclopenta[b]pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4aS,6R)-7-acetyl-3,6-dihydroxy-2,2-dimethyl-4a-(3-methylbut-2-enyl)-5-oxo-3,4-dihydrocyclopenta[b]pyran-6-carboxylate
PubChem CID155543596
Molecular FormulaC19H26O7
Molecular Weight366.41 g/mol
Exact Mass366.17
IUPAC Namemethyl (3R,4aS,6R)-7-acetyl-3,6-dihydroxy-2,2-dimethyl-4a-(3-methylbut-2-enyl)-5-oxo-3,4-dihydrocyclopenta[b]pyran-6-carboxylate
SMILESCOC(=O)[C@]1(O)C(=O)[C@@]2(CC=C(C)C)C[C@@H](O)C(C)(C)OC2=C1C(C)=O
InChIInChI=1S/C19H26O7/c1-10(2)7-8-18-9-12(21)17(4,5)26-14(18)13(11(3)20)19(24,15(18)22)16(23)25-6/h7,12,21,24H,8-9H2,1-6H3/t12-,18+,19-/m1/s1
InChIKeyZQRQLDLOXZSDNY-ZUSMLRIVSA-N
XLogP1.22
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (3R,4aS,6R)-7-acetyl-3,6-dihydroxy-2,2-dimethyl-4a-(3-methylbut-2-enyl)-5-oxo-3,4-dihydrocyclopenta[b]pyran-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4aS,6R)-7-acetyl-3,6-dihydroxy-2,2-dimethyl-4a-(3-methylbut-2-enyl)-5-oxo-3,4-dihydrocyclopenta[b]pyran-6-carboxylate?
The IUPAC name of methyl (3R,4aS,6R)-7-acetyl-3,6-dihydroxy-2,2-dimethyl-4a-(3-methylbut-2-enyl)-5-oxo-3,4-dihydrocyclopenta[b]pyran-6-carboxylate (CID 155543596) is methyl (3R,4aS,6R)-7-acetyl-3,6-dihydroxy-2,2-dimethyl-4a-(3-methylbut-2-enyl)-5-oxo-3,4-dihydrocyclopenta[b]pyran-6-carboxylate.
What is the SMILES notation for methyl (3R,4aS,6R)-7-acetyl-3,6-dihydroxy-2,2-dimethyl-4a-(3-methylbut-2-enyl)-5-oxo-3,4-dihydrocyclopenta[b]pyran-6-carboxylate?
The canonical SMILES for methyl (3R,4aS,6R)-7-acetyl-3,6-dihydroxy-2,2-dimethyl-4a-(3-methylbut-2-enyl)-5-oxo-3,4-dihydrocyclopenta[b]pyran-6-carboxylate is COC(=O)[C@]1(O)C(=O)[C@@]2(CC=C(C)C)C[C@@H](O)C(C)(C)OC2=C1C(C)=O.
What is the InChIKey of methyl (3R,4aS,6R)-7-acetyl-3,6-dihydroxy-2,2-dimethyl-4a-(3-methylbut-2-enyl)-5-oxo-3,4-dihydrocyclopenta[b]pyran-6-carboxylate?
The InChIKey is ZQRQLDLOXZSDNY-ZUSMLRIVSA-N. The full InChI is InChI=1S/C19H26O7/c1-10(2)7-8-18-9-12(21)17(4,5)26-14(18)13(11(3)20)19(24,15(18)22)16(23)25-6/h7,12,21,24H,8-9H2,1-6H3/t12-,18+,19-/m1/s1.
What are the key properties of methyl (3R,4aS,6R)-7-acetyl-3,6-dihydroxy-2,2-dimethyl-4a-(3-methylbut-2-enyl)-5-oxo-3,4-dihydrocyclopenta[b]pyran-6-carboxylate?
methyl (3R,4aS,6R)-7-acetyl-3,6-dihydroxy-2,2-dimethyl-4a-(3-methylbut-2-enyl)-5-oxo-3,4-dihydrocyclopenta[b]pyran-6-carboxylate has a molecular weight of 366.41 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4aS,6R)-7-acetyl-3,6-dihydroxy-2,2-dimethyl-4a-(3-methylbut-2-enyl)-5-oxo-3,4-dihydrocyclopenta[b]pyran-6-carboxylate is sourced from PubChem (CID 155543596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).