(1S,4aR,9aS)-7,8-dimethyl-3-oxospiro[4,4a,6a,7-tetrahydropentaleno[6a,1-c]pyran-1,2'-oxirane]-5-carboxylic acid

C15H16O5 — CID 90658352

IUPAC(1S,4aR,9aS)-7,8-dimethyl-3-oxospiro[4,4a,6a,7-tetrahydropentaleno[6a,1-c]pyran-1,2'-oxirane]-5-carboxylic acid
SMILESCC1=C[C@@]23C(C=C(C(=O)O)[C@@H]2CC(=O)O[C@]32CO2)C1C
InChIInChI=1S/C15H16O5/c1-7-5-14-10(8(7)2)3-9(13(17)18)11(14)4-12(16)20-15(14)6-19-15/h3,5,8,10-11H,4,6H2,1-2H3,(H,17,18)/t8?,10?,11-,14+,15+/m0/s1
InChIKeyGHVCEFNVHLESTB-WHLHOXALSA-N
MW276.29 g/mol
LogP1.50
Rot. Bonds1

About (1S,4aR,9aS)-7,8-dimethyl-3-oxospiro[4,4a,6a,7-tetrahydropentaleno[6a,1-c]pyran-1,2'-oxirane]-5-carboxylic acid

(1S,4aR,9aS)-7,8-dimethyl-3-oxospiro[4,4a,6a,7-tetrahydropentaleno[6a,1-c]pyran-1,2'-oxirane]-5-carboxylic acid (PubChem CID 90658352) has the molecular formula C15H16O5 and a molecular weight of 276.29 g/mol. Its IUPAC name is (1S,4aR,9aS)-7,8-dimethyl-3-oxospiro[4,4a,6a,7-tetrahydropentaleno[6a,1-c]pyran-1,2'-oxirane]-5-carboxylic acid.

Molecular Properties

Compound Name(1S,4aR,9aS)-7,8-dimethyl-3-oxospiro[4,4a,6a,7-tetrahydropentaleno[6a,1-c]pyran-1,2'-oxirane]-5-carboxylic acid
PubChem CID90658352
Molecular FormulaC15H16O5
Molecular Weight276.29 g/mol
Exact Mass276.10
IUPAC Name(1S,4aR,9aS)-7,8-dimethyl-3-oxospiro[4,4a,6a,7-tetrahydropentaleno[6a,1-c]pyran-1,2'-oxirane]-5-carboxylic acid
SMILESCC1=C[C@@]23C(C=C(C(=O)O)[C@@H]2CC(=O)O[C@]32CO2)C1C
InChIInChI=1S/C15H16O5/c1-7-5-14-10(8(7)2)3-9(13(17)18)11(14)4-12(16)20-15(14)6-19-15/h3,5,8,10-11H,4,6H2,1-2H3,(H,17,18)/t8?,10?,11-,14+,15+/m0/s1
InChIKeyGHVCEFNVHLESTB-WHLHOXALSA-N
XLogP1.50
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4aR,9aS)-7,8-dimethyl-3-oxospiro[4,4a,6a,7-tetrahydropentaleno[6a,1-c]pyran-1,2'-oxirane]-5-carboxylic acid?
The IUPAC name of (1S,4aR,9aS)-7,8-dimethyl-3-oxospiro[4,4a,6a,7-tetrahydropentaleno[6a,1-c]pyran-1,2'-oxirane]-5-carboxylic acid (CID 90658352) is (1S,4aR,9aS)-7,8-dimethyl-3-oxospiro[4,4a,6a,7-tetrahydropentaleno[6a,1-c]pyran-1,2'-oxirane]-5-carboxylic acid.
What is the SMILES notation for (1S,4aR,9aS)-7,8-dimethyl-3-oxospiro[4,4a,6a,7-tetrahydropentaleno[6a,1-c]pyran-1,2'-oxirane]-5-carboxylic acid?
The canonical SMILES for (1S,4aR,9aS)-7,8-dimethyl-3-oxospiro[4,4a,6a,7-tetrahydropentaleno[6a,1-c]pyran-1,2'-oxirane]-5-carboxylic acid is CC1=C[C@@]23C(C=C(C(=O)O)[C@@H]2CC(=O)O[C@]32CO2)C1C.
What is the InChIKey of (1S,4aR,9aS)-7,8-dimethyl-3-oxospiro[4,4a,6a,7-tetrahydropentaleno[6a,1-c]pyran-1,2'-oxirane]-5-carboxylic acid?
The InChIKey is GHVCEFNVHLESTB-WHLHOXALSA-N. The full InChI is InChI=1S/C15H16O5/c1-7-5-14-10(8(7)2)3-9(13(17)18)11(14)4-12(16)20-15(14)6-19-15/h3,5,8,10-11H,4,6H2,1-2H3,(H,17,18)/t8?,10?,11-,14+,15+/m0/s1.
What are the key properties of (1S,4aR,9aS)-7,8-dimethyl-3-oxospiro[4,4a,6a,7-tetrahydropentaleno[6a,1-c]pyran-1,2'-oxirane]-5-carboxylic acid?
(1S,4aR,9aS)-7,8-dimethyl-3-oxospiro[4,4a,6a,7-tetrahydropentaleno[6a,1-c]pyran-1,2'-oxirane]-5-carboxylic acid has a molecular weight of 276.29 g/mol, XLogP of 1.50, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aR,9aS)-7,8-dimethyl-3-oxospiro[4,4a,6a,7-tetrahydropentaleno[6a,1-c]pyran-1,2'-oxirane]-5-carboxylic acid is sourced from PubChem (CID 90658352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).