(3aR,4R,6S,6aR,9aR,9bR)-4-hydroxy-9-methyl-3-methylidenespiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-6,2'-oxirane]-2-one

C15H18O4 — CID 642939

IUPAC(3aR,4R,6S,6aR,9aR,9bR)-4-hydroxy-9-methyl-3-methylidenespiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-6,2'-oxirane]-2-one
SMILESC=C1C(=O)O[C@@H]2[C@H]3C(C)=CC[C@H]3[C@]3(CO3)C[C@@H](O)[C@@H]12
InChIInChI=1S/C15H18O4/c1-7-3-4-9-11(7)13-12(8(2)14(17)19-13)10(16)5-15(9)6-18-15/h3,9-13,16H,2,4-6H2,1H3/t9-,10-,11+,12-,13-,15-/m1/s1
InChIKeyRXMQLZQSIOVSTQ-VZGVWICMSA-N
MW262.31 g/mol
LogP1.20
Rot. Bonds

About (3aR,4R,6S,6aR,9aR,9bR)-4-hydroxy-9-methyl-3-methylidenespiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-6,2'-oxirane]-2-one

(3aR,4R,6S,6aR,9aR,9bR)-4-hydroxy-9-methyl-3-methylidenespiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-6,2'-oxirane]-2-one (PubChem CID 642939) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is (3aR,4R,6S,6aR,9aR,9bR)-4-hydroxy-9-methyl-3-methylidenespiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-6,2'-oxirane]-2-one.

Molecular Properties

Compound Name(3aR,4R,6S,6aR,9aR,9bR)-4-hydroxy-9-methyl-3-methylidenespiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-6,2'-oxirane]-2-one
PubChem CID642939
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name(3aR,4R,6S,6aR,9aR,9bR)-4-hydroxy-9-methyl-3-methylidenespiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-6,2'-oxirane]-2-one
SMILESC=C1C(=O)O[C@@H]2[C@H]3C(C)=CC[C@H]3[C@]3(CO3)C[C@@H](O)[C@@H]12
InChIInChI=1S/C15H18O4/c1-7-3-4-9-11(7)13-12(8(2)14(17)19-13)10(16)5-15(9)6-18-15/h3,9-13,16H,2,4-6H2,1H3/t9-,10-,11+,12-,13-,15-/m1/s1
InChIKeyRXMQLZQSIOVSTQ-VZGVWICMSA-N
XLogP1.20
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6S,6aR,9aR,9bR)-4-hydroxy-9-methyl-3-methylidenespiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-6,2'-oxirane]-2-one?
The IUPAC name of (3aR,4R,6S,6aR,9aR,9bR)-4-hydroxy-9-methyl-3-methylidenespiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-6,2'-oxirane]-2-one (CID 642939) is (3aR,4R,6S,6aR,9aR,9bR)-4-hydroxy-9-methyl-3-methylidenespiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-6,2'-oxirane]-2-one.
What is the SMILES notation for (3aR,4R,6S,6aR,9aR,9bR)-4-hydroxy-9-methyl-3-methylidenespiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-6,2'-oxirane]-2-one?
The canonical SMILES for (3aR,4R,6S,6aR,9aR,9bR)-4-hydroxy-9-methyl-3-methylidenespiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-6,2'-oxirane]-2-one is C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC[C@H]3[C@]3(CO3)C[C@@H](O)[C@@H]12.
What is the InChIKey of (3aR,4R,6S,6aR,9aR,9bR)-4-hydroxy-9-methyl-3-methylidenespiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-6,2'-oxirane]-2-one?
The InChIKey is RXMQLZQSIOVSTQ-VZGVWICMSA-N. The full InChI is InChI=1S/C15H18O4/c1-7-3-4-9-11(7)13-12(8(2)14(17)19-13)10(16)5-15(9)6-18-15/h3,9-13,16H,2,4-6H2,1H3/t9-,10-,11+,12-,13-,15-/m1/s1.
What are the key properties of (3aR,4R,6S,6aR,9aR,9bR)-4-hydroxy-9-methyl-3-methylidenespiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-6,2'-oxirane]-2-one?
(3aR,4R,6S,6aR,9aR,9bR)-4-hydroxy-9-methyl-3-methylidenespiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-6,2'-oxirane]-2-one has a molecular weight of 262.31 g/mol, XLogP of 1.20, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6S,6aR,9aR,9bR)-4-hydroxy-9-methyl-3-methylidenespiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-6,2'-oxirane]-2-one is sourced from PubChem (CID 642939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).