(3S,3aS,4aS,8aR,9aR)-3a-hydroperoxy-3,8a-dimethyl-5-methylidene-3,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one

C15H22O4 — CID 14633211

IUPAC(3S,3aS,4aS,8aR,9aR)-3a-hydroperoxy-3,8a-dimethyl-5-methylidene-3,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESC=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C)[C@@]3(OO)C[C@@H]12
InChIInChI=1S/C15H22O4/c1-9-5-4-6-14(3)8-12-15(19-17,7-11(9)14)10(2)13(16)18-12/h10-12,17H,1,4-8H2,2-3H3/t10-,11+,12-,14-,15+/m1/s1
InChIKeyVLCHYVSJZMSSLR-OGMFBOKVSA-N
MW266.34 g/mol
LogP2.93
Rot. Bonds1

About (3S,3aS,4aS,8aR,9aR)-3a-hydroperoxy-3,8a-dimethyl-5-methylidene-3,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one

(3S,3aS,4aS,8aR,9aR)-3a-hydroperoxy-3,8a-dimethyl-5-methylidene-3,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one (PubChem CID 14633211) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (3S,3aS,4aS,8aR,9aR)-3a-hydroperoxy-3,8a-dimethyl-5-methylidene-3,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(3S,3aS,4aS,8aR,9aR)-3a-hydroperoxy-3,8a-dimethyl-5-methylidene-3,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
PubChem CID14633211
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(3S,3aS,4aS,8aR,9aR)-3a-hydroperoxy-3,8a-dimethyl-5-methylidene-3,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESC=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C)[C@@]3(OO)C[C@@H]12
InChIInChI=1S/C15H22O4/c1-9-5-4-6-14(3)8-12-15(19-17,7-11(9)14)10(2)13(16)18-12/h10-12,17H,1,4-8H2,2-3H3/t10-,11+,12-,14-,15+/m1/s1
InChIKeyVLCHYVSJZMSSLR-OGMFBOKVSA-N
XLogP2.93
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,4aS,8aR,9aR)-3a-hydroperoxy-3,8a-dimethyl-5-methylidene-3,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The IUPAC name of (3S,3aS,4aS,8aR,9aR)-3a-hydroperoxy-3,8a-dimethyl-5-methylidene-3,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one (CID 14633211) is (3S,3aS,4aS,8aR,9aR)-3a-hydroperoxy-3,8a-dimethyl-5-methylidene-3,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one.
What is the SMILES notation for (3S,3aS,4aS,8aR,9aR)-3a-hydroperoxy-3,8a-dimethyl-5-methylidene-3,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The canonical SMILES for (3S,3aS,4aS,8aR,9aR)-3a-hydroperoxy-3,8a-dimethyl-5-methylidene-3,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one is C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C)[C@@]3(OO)C[C@@H]12.
What is the InChIKey of (3S,3aS,4aS,8aR,9aR)-3a-hydroperoxy-3,8a-dimethyl-5-methylidene-3,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is VLCHYVSJZMSSLR-OGMFBOKVSA-N. The full InChI is InChI=1S/C15H22O4/c1-9-5-4-6-14(3)8-12-15(19-17,7-11(9)14)10(2)13(16)18-12/h10-12,17H,1,4-8H2,2-3H3/t10-,11+,12-,14-,15+/m1/s1.
What are the key properties of (3S,3aS,4aS,8aR,9aR)-3a-hydroperoxy-3,8a-dimethyl-5-methylidene-3,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
(3S,3aS,4aS,8aR,9aR)-3a-hydroperoxy-3,8a-dimethyl-5-methylidene-3,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 266.34 g/mol, XLogP of 2.93, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,4aS,8aR,9aR)-3a-hydroperoxy-3,8a-dimethyl-5-methylidene-3,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 14633211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).