(1S,4aR,9aR)-8,8-dimethyl-3-oxospiro[4a,6a,7,9-tetrahydro-4H-pentaleno[6a,1-c]pyran-1,2'-oxirane]-5-carboxylate

C15H17O5- — CID 90658434

IUPAC(1S,4aR,9aR)-8,8-dimethyl-3-oxospiro[4a,6a,7,9-tetrahydro-4H-pentaleno[6a,1-c]pyran-1,2'-oxirane]-5-carboxylate
SMILESCC1(C)CC2C=C(C(=O)[O-])[C@@H]3CC(=O)O[C@]4(CO4)[C@]23C1
InChIInChI=1S/C15H18O5/c1-13(2)5-8-3-9(12(17)18)10-4-11(16)20-15(7-19-15)14(8,10)6-13/h3,8,10H,4-7H2,1-2H3,(H,17,18)/p-1/t8?,10-,14+,15+/m0/s1
InChIKeyYWHKSSBMSXJUIW-RCVHVDPASA-M
MW277.30 g/mol
LogP0.39
Rot. Bonds1

About (1S,4aR,9aR)-8,8-dimethyl-3-oxospiro[4a,6a,7,9-tetrahydro-4H-pentaleno[6a,1-c]pyran-1,2'-oxirane]-5-carboxylate

(1S,4aR,9aR)-8,8-dimethyl-3-oxospiro[4a,6a,7,9-tetrahydro-4H-pentaleno[6a,1-c]pyran-1,2'-oxirane]-5-carboxylate (PubChem CID 90658434) has the molecular formula C15H17O5- and a molecular weight of 277.30 g/mol. Its IUPAC name is (1S,4aR,9aR)-8,8-dimethyl-3-oxospiro[4a,6a,7,9-tetrahydro-4H-pentaleno[6a,1-c]pyran-1,2'-oxirane]-5-carboxylate.

Molecular Properties

Compound Name(1S,4aR,9aR)-8,8-dimethyl-3-oxospiro[4a,6a,7,9-tetrahydro-4H-pentaleno[6a,1-c]pyran-1,2'-oxirane]-5-carboxylate
PubChem CID90658434
Molecular FormulaC15H17O5-
Molecular Weight277.30 g/mol
Exact Mass277.11
IUPAC Name(1S,4aR,9aR)-8,8-dimethyl-3-oxospiro[4a,6a,7,9-tetrahydro-4H-pentaleno[6a,1-c]pyran-1,2'-oxirane]-5-carboxylate
SMILESCC1(C)CC2C=C(C(=O)[O-])[C@@H]3CC(=O)O[C@]4(CO4)[C@]23C1
InChIInChI=1S/C15H18O5/c1-13(2)5-8-3-9(12(17)18)10-4-11(16)20-15(7-19-15)14(8,10)6-13/h3,8,10H,4-7H2,1-2H3,(H,17,18)/p-1/t8?,10-,14+,15+/m0/s1
InChIKeyYWHKSSBMSXJUIW-RCVHVDPASA-M
XLogP0.39
TPSA78.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,4aR,9aR)-8,8-dimethyl-3-oxospiro[4a,6a,7,9-tetrahydro-4H-pentaleno[6a,1-c]pyran-1,2'-oxirane]-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4aR,9aR)-8,8-dimethyl-3-oxospiro[4a,6a,7,9-tetrahydro-4H-pentaleno[6a,1-c]pyran-1,2'-oxirane]-5-carboxylate?
The IUPAC name of (1S,4aR,9aR)-8,8-dimethyl-3-oxospiro[4a,6a,7,9-tetrahydro-4H-pentaleno[6a,1-c]pyran-1,2'-oxirane]-5-carboxylate (CID 90658434) is (1S,4aR,9aR)-8,8-dimethyl-3-oxospiro[4a,6a,7,9-tetrahydro-4H-pentaleno[6a,1-c]pyran-1,2'-oxirane]-5-carboxylate.
What is the SMILES notation for (1S,4aR,9aR)-8,8-dimethyl-3-oxospiro[4a,6a,7,9-tetrahydro-4H-pentaleno[6a,1-c]pyran-1,2'-oxirane]-5-carboxylate?
The canonical SMILES for (1S,4aR,9aR)-8,8-dimethyl-3-oxospiro[4a,6a,7,9-tetrahydro-4H-pentaleno[6a,1-c]pyran-1,2'-oxirane]-5-carboxylate is CC1(C)CC2C=C(C(=O)[O-])[C@@H]3CC(=O)O[C@]4(CO4)[C@]23C1.
What is the InChIKey of (1S,4aR,9aR)-8,8-dimethyl-3-oxospiro[4a,6a,7,9-tetrahydro-4H-pentaleno[6a,1-c]pyran-1,2'-oxirane]-5-carboxylate?
The InChIKey is YWHKSSBMSXJUIW-RCVHVDPASA-M. The full InChI is InChI=1S/C15H18O5/c1-13(2)5-8-3-9(12(17)18)10-4-11(16)20-15(7-19-15)14(8,10)6-13/h3,8,10H,4-7H2,1-2H3,(H,17,18)/p-1/t8?,10-,14+,15+/m0/s1.
What are the key properties of (1S,4aR,9aR)-8,8-dimethyl-3-oxospiro[4a,6a,7,9-tetrahydro-4H-pentaleno[6a,1-c]pyran-1,2'-oxirane]-5-carboxylate?
(1S,4aR,9aR)-8,8-dimethyl-3-oxospiro[4a,6a,7,9-tetrahydro-4H-pentaleno[6a,1-c]pyran-1,2'-oxirane]-5-carboxylate has a molecular weight of 277.30 g/mol, XLogP of 0.39, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aR,9aR)-8,8-dimethyl-3-oxospiro[4a,6a,7,9-tetrahydro-4H-pentaleno[6a,1-c]pyran-1,2'-oxirane]-5-carboxylate is sourced from PubChem (CID 90658434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).