[6-hydroxy-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate

C20H28O7 — CID 131751872

IUPAC[6-hydroxy-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate
SMILESCC(C)CC(=O)OCC1=COC(OC(=O)CC(C)C)C2C1=CC(O)C21CO1
InChIInChI=1S/C20H28O7/c1-11(2)5-16(22)24-8-13-9-25-19(27-17(23)6-12(3)4)18-14(13)7-15(21)20(18)10-26-20/h7,9,11-12,15,18-19,21H,5-6,8,10H2,1-4H3
InChIKeyXIQPIDYOUNZVOS-UHFFFAOYSA-N
MW380.44 g/mol
LogP2.09
Rot. Bonds7

About [6-hydroxy-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate

[6-hydroxy-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate (PubChem CID 131751872) has the molecular formula C20H28O7 and a molecular weight of 380.44 g/mol. Its IUPAC name is [6-hydroxy-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate.

Molecular Properties

Compound Name[6-hydroxy-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate
PubChem CID131751872
Molecular FormulaC20H28O7
Molecular Weight380.44 g/mol
Exact Mass380.18
IUPAC Name[6-hydroxy-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate
SMILESCC(C)CC(=O)OCC1=COC(OC(=O)CC(C)C)C2C1=CC(O)C21CO1
InChIInChI=1S/C20H28O7/c1-11(2)5-16(22)24-8-13-9-25-19(27-17(23)6-12(3)4)18-14(13)7-15(21)20(18)10-26-20/h7,9,11-12,15,18-19,21H,5-6,8,10H2,1-4H3
InChIKeyXIQPIDYOUNZVOS-UHFFFAOYSA-N
XLogP2.09
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-hydroxy-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate?
The IUPAC name of [6-hydroxy-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate (CID 131751872) is [6-hydroxy-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate.
What is the SMILES notation for [6-hydroxy-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate?
The canonical SMILES for [6-hydroxy-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate is CC(C)CC(=O)OCC1=COC(OC(=O)CC(C)C)C2C1=CC(O)C21CO1.
What is the InChIKey of [6-hydroxy-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate?
The InChIKey is XIQPIDYOUNZVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O7/c1-11(2)5-16(22)24-8-13-9-25-19(27-17(23)6-12(3)4)18-14(13)7-15(21)20(18)10-26-20/h7,9,11-12,15,18-19,21H,5-6,8,10H2,1-4H3.
What are the key properties of [6-hydroxy-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate?
[6-hydroxy-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate has a molecular weight of 380.44 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-hydroxy-1-(3-methylbutanoyloxy)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate is sourced from PubChem (CID 131751872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).