(4'S,4'aR,5R,8'aR)-2-hydroperoxy-3,4',7'-trimethylspiro[2H-furan-5,2'-4,4a,5,8a-tetrahydro-3H-chromene]-8'-one

C15H20O5 — CID 162416916

IUPAC(4'S,4'aR,5R,8'aR)-2-hydroperoxy-3,4',7'-trimethylspiro[2H-furan-5,2'-4,4a,5,8a-tetrahydro-3H-chromene]-8'-one
SMILESCC1=CC[C@@H]2[C@@H](C)C[C@@]3(C=C(C)C(OO)O3)O[C@H]2C1=O
InChIInChI=1S/C15H20O5/c1-8-4-5-11-9(2)6-15(18-13(11)12(8)16)7-10(3)14(19-15)20-17/h4,7,9,11,13-14,17H,5-6H2,1-3H3/t9-,11+,13+,14?,15+/m0/s1
InChIKeyFLFHKUNZLZFYAM-FQTSNHCJSA-N
MW280.32 g/mol
LogP2.44
Rot. Bonds1

About (4'S,4'aR,5R,8'aR)-2-hydroperoxy-3,4',7'-trimethylspiro[2H-furan-5,2'-4,4a,5,8a-tetrahydro-3H-chromene]-8'-one

(4'S,4'aR,5R,8'aR)-2-hydroperoxy-3,4',7'-trimethylspiro[2H-furan-5,2'-4,4a,5,8a-tetrahydro-3H-chromene]-8'-one (PubChem CID 162416916) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is (4'S,4'aR,5R,8'aR)-2-hydroperoxy-3,4',7'-trimethylspiro[2H-furan-5,2'-4,4a,5,8a-tetrahydro-3H-chromene]-8'-one.

Molecular Properties

Compound Name(4'S,4'aR,5R,8'aR)-2-hydroperoxy-3,4',7'-trimethylspiro[2H-furan-5,2'-4,4a,5,8a-tetrahydro-3H-chromene]-8'-one
PubChem CID162416916
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name(4'S,4'aR,5R,8'aR)-2-hydroperoxy-3,4',7'-trimethylspiro[2H-furan-5,2'-4,4a,5,8a-tetrahydro-3H-chromene]-8'-one
SMILESCC1=CC[C@@H]2[C@@H](C)C[C@@]3(C=C(C)C(OO)O3)O[C@H]2C1=O
InChIInChI=1S/C15H20O5/c1-8-4-5-11-9(2)6-15(18-13(11)12(8)16)7-10(3)14(19-15)20-17/h4,7,9,11,13-14,17H,5-6H2,1-3H3/t9-,11+,13+,14?,15+/m0/s1
InChIKeyFLFHKUNZLZFYAM-FQTSNHCJSA-N
XLogP2.44
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_misc_A(5)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze (4'S,4'aR,5R,8'aR)-2-hydroperoxy-3,4',7'-trimethylspiro[2H-furan-5,2'-4,4a,5,8a-tetrahydro-3H-chromene]-8'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4'S,4'aR,5R,8'aR)-2-hydroperoxy-3,4',7'-trimethylspiro[2H-furan-5,2'-4,4a,5,8a-tetrahydro-3H-chromene]-8'-one?
The IUPAC name of (4'S,4'aR,5R,8'aR)-2-hydroperoxy-3,4',7'-trimethylspiro[2H-furan-5,2'-4,4a,5,8a-tetrahydro-3H-chromene]-8'-one (CID 162416916) is (4'S,4'aR,5R,8'aR)-2-hydroperoxy-3,4',7'-trimethylspiro[2H-furan-5,2'-4,4a,5,8a-tetrahydro-3H-chromene]-8'-one.
What is the SMILES notation for (4'S,4'aR,5R,8'aR)-2-hydroperoxy-3,4',7'-trimethylspiro[2H-furan-5,2'-4,4a,5,8a-tetrahydro-3H-chromene]-8'-one?
The canonical SMILES for (4'S,4'aR,5R,8'aR)-2-hydroperoxy-3,4',7'-trimethylspiro[2H-furan-5,2'-4,4a,5,8a-tetrahydro-3H-chromene]-8'-one is CC1=CC[C@@H]2[C@@H](C)C[C@@]3(C=C(C)C(OO)O3)O[C@H]2C1=O.
What is the InChIKey of (4'S,4'aR,5R,8'aR)-2-hydroperoxy-3,4',7'-trimethylspiro[2H-furan-5,2'-4,4a,5,8a-tetrahydro-3H-chromene]-8'-one?
The InChIKey is FLFHKUNZLZFYAM-FQTSNHCJSA-N. The full InChI is InChI=1S/C15H20O5/c1-8-4-5-11-9(2)6-15(18-13(11)12(8)16)7-10(3)14(19-15)20-17/h4,7,9,11,13-14,17H,5-6H2,1-3H3/t9-,11+,13+,14?,15+/m0/s1.
What are the key properties of (4'S,4'aR,5R,8'aR)-2-hydroperoxy-3,4',7'-trimethylspiro[2H-furan-5,2'-4,4a,5,8a-tetrahydro-3H-chromene]-8'-one?
(4'S,4'aR,5R,8'aR)-2-hydroperoxy-3,4',7'-trimethylspiro[2H-furan-5,2'-4,4a,5,8a-tetrahydro-3H-chromene]-8'-one has a molecular weight of 280.32 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4'S,4'aR,5R,8'aR)-2-hydroperoxy-3,4',7'-trimethylspiro[2H-furan-5,2'-4,4a,5,8a-tetrahydro-3H-chromene]-8'-one is sourced from PubChem (CID 162416916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).