(1S,3aS,7S,9S,9aS,9bR)-7-hydroperoxy-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a-ol

C15H24O4 — CID 162886109

IUPAC(1S,3aS,7S,9S,9aS,9bR)-7-hydroperoxy-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a-ol
SMILESC[C@@H]1CO[C@@]2(O)CCC3=C[C@@H](OO)C[C@H](C)[C@@]3(C)[C@@H]12
InChIInChI=1S/C15H24O4/c1-9-8-18-15(16)5-4-11-7-12(19-17)6-10(2)14(11,3)13(9)15/h7,9-10,12-13,16-17H,4-6,8H2,1-3H3/t9-,10+,12+,13-,14-,15+/m1/s1
InChIKeyMUKKKLAKEDIBSB-MOTZAQPNSA-N
MW268.35 g/mol
LogP2.58
Rot. Bonds1

About (1S,3aS,7S,9S,9aS,9bR)-7-hydroperoxy-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a-ol

(1S,3aS,7S,9S,9aS,9bR)-7-hydroperoxy-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a-ol (PubChem CID 162886109) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is (1S,3aS,7S,9S,9aS,9bR)-7-hydroperoxy-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a-ol.

Molecular Properties

Compound Name(1S,3aS,7S,9S,9aS,9bR)-7-hydroperoxy-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a-ol
PubChem CID162886109
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name(1S,3aS,7S,9S,9aS,9bR)-7-hydroperoxy-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a-ol
SMILESC[C@@H]1CO[C@@]2(O)CCC3=C[C@@H](OO)C[C@H](C)[C@@]3(C)[C@@H]12
InChIInChI=1S/C15H24O4/c1-9-8-18-15(16)5-4-11-7-12(19-17)6-10(2)14(11,3)13(9)15/h7,9-10,12-13,16-17H,4-6,8H2,1-3H3/t9-,10+,12+,13-,14-,15+/m1/s1
InChIKeyMUKKKLAKEDIBSB-MOTZAQPNSA-N
XLogP2.58
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.58
H-Bond Donors ≤ 52
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'}

Analyze (1S,3aS,7S,9S,9aS,9bR)-7-hydroperoxy-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a-ol with MolForge

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Related Compounds

(1S,3aS,9S,9aS)-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a-ol
CID 23425577
[(1S,2R,3aS,7S,9S,9aS,9bR)-2-methoxy-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-yl] acetate
CID 53248052
(1S,2S,3aR,7S,9S,9aS,9bR)-2-methoxy-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-7-ol
CID 11161444
1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2,7-diol
CID 72801104
4,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol
CID 130149133
(2S)-4,4a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol
CID 176717147
(2R,3R,6R,7S,8S)-7-methoxy-6-methyl-4-oxaspiro[2.5]octane-2,8-diol
CID 163850650
(2,8-dihydroxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-7-yl) acetate
CID 74052278
4,4,6,7-tetramethyl-2,3,4a,5,6,7-hexahydro-1H-naphthalene
CID 150660993
8,8a-dimethyl-2-prop-1-en-2-yl-1,3,4,6,7,8-hexahydronaphthalen-2-ol
CID 162850366
CID 58183426
CID 58183426
(2S,4R,5R)-2-methoxy-2,5-dimethyloxan-4-ol
CID 89169125

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,7S,9S,9aS,9bR)-7-hydroperoxy-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a-ol?
The IUPAC name of (1S,3aS,7S,9S,9aS,9bR)-7-hydroperoxy-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a-ol (CID 162886109) is (1S,3aS,7S,9S,9aS,9bR)-7-hydroperoxy-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a-ol.
What is the SMILES notation for (1S,3aS,7S,9S,9aS,9bR)-7-hydroperoxy-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a-ol?
The canonical SMILES for (1S,3aS,7S,9S,9aS,9bR)-7-hydroperoxy-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a-ol is C[C@@H]1CO[C@@]2(O)CCC3=C[C@@H](OO)C[C@H](C)[C@@]3(C)[C@@H]12.
What is the InChIKey of (1S,3aS,7S,9S,9aS,9bR)-7-hydroperoxy-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a-ol?
The InChIKey is MUKKKLAKEDIBSB-MOTZAQPNSA-N. The full InChI is InChI=1S/C15H24O4/c1-9-8-18-15(16)5-4-11-7-12(19-17)6-10(2)14(11,3)13(9)15/h7,9-10,12-13,16-17H,4-6,8H2,1-3H3/t9-,10+,12+,13-,14-,15+/m1/s1.
What are the key properties of (1S,3aS,7S,9S,9aS,9bR)-7-hydroperoxy-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a-ol?
(1S,3aS,7S,9S,9aS,9bR)-7-hydroperoxy-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a-ol has a molecular weight of 268.35 g/mol, XLogP of 2.58, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,7S,9S,9aS,9bR)-7-hydroperoxy-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a-ol is sourced from PubChem (CID 162886109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).