(4'aS,8'aS)-4',4',8',8'a-tetramethylspiro[1,2,4-trioxolane-3,7'-2,3,4a,5,6,8-hexahydro-1H-naphthalene]

C15H26O3 — CID 170207977

IUPAC(4'aS,8'aS)-4',4',8',8'a-tetramethylspiro[1,2,4-trioxolane-3,7'-2,3,4a,5,6,8-hexahydro-1H-naphthalene]
SMILESCC1C2(CC[C@H]3C(C)(C)CCC[C@]13C)OCOO2
InChIInChI=1S/C15H26O3/c1-11-14(4)8-5-7-13(2,3)12(14)6-9-15(11)16-10-17-18-15/h11-12H,5-10H2,1-4H3/t11?,12-,14+,15?/m0/s1
InChIKeyOQZHWSAWIVRGQS-HCWKNACYSA-N
MW254.37 g/mol
LogP3.88
Rot. Bonds

About (4'aS,8'aS)-4',4',8',8'a-tetramethylspiro[1,2,4-trioxolane-3,7'-2,3,4a,5,6,8-hexahydro-1H-naphthalene]

(4'aS,8'aS)-4',4',8',8'a-tetramethylspiro[1,2,4-trioxolane-3,7'-2,3,4a,5,6,8-hexahydro-1H-naphthalene] (PubChem CID 170207977) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (4'aS,8'aS)-4',4',8',8'a-tetramethylspiro[1,2,4-trioxolane-3,7'-2,3,4a,5,6,8-hexahydro-1H-naphthalene].

Molecular Properties

Compound Name(4'aS,8'aS)-4',4',8',8'a-tetramethylspiro[1,2,4-trioxolane-3,7'-2,3,4a,5,6,8-hexahydro-1H-naphthalene]
PubChem CID170207977
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(4'aS,8'aS)-4',4',8',8'a-tetramethylspiro[1,2,4-trioxolane-3,7'-2,3,4a,5,6,8-hexahydro-1H-naphthalene]
SMILESCC1C2(CC[C@H]3C(C)(C)CCC[C@]13C)OCOO2
InChIInChI=1S/C15H26O3/c1-11-14(4)8-5-7-13(2,3)12(14)6-9-15(11)16-10-17-18-15/h11-12H,5-10H2,1-4H3/t11?,12-,14+,15?/m0/s1
InChIKeyOQZHWSAWIVRGQS-HCWKNACYSA-N
XLogP3.88
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze (4'aS,8'aS)-4',4',8',8'a-tetramethylspiro[1,2,4-trioxolane-3,7'-2,3,4a,5,6,8-hexahydro-1H-naphthalene] with MolForge

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Related Compounds

4,4,8,8a-tetramethylspiro[2,3,4a,5,6,8-hexahydro-1H-naphthalene-7,2'-oxirane]
CID 91196169
(4aR,10aS,10bR)-3,3,4a,7,7,10a-hexamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene
CID 134865617
(3aR,9aS,9bS)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran
CID 11107366
(3aS,5aS,9aR,9bS)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran
CID 12838595
(4aS,7R,8S,8aS)-4,4,7,8,8a-pentamethyl-7-propoxy-2,3,4a,5,6,8-hexahydro-1H-naphthalene
CID 134556864
(4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-1,2,3,5,6,6a,8,9,10,10b-decahydrobenzo[f]chromene
CID 15600013
3,4a,7,7,10a-pentamethyl-1,2,3,5,6,6a,8,9,10,10b-decahydrobenzo[f]chromene
CID 619276
2-[(1'S,4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,4a,6,7,8-hexahydro-1H-naphthalene]-1'-yl]butanoic acid
CID 57374739
1-[(9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]ethanone
CID 59886602
[(1'S,4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,4a,6,7,8-hexahydro-1H-naphthalene]-1'-yl]methyl acetate
CID 23642987
(1S,4R,9R,10S,13S,14R,16S)-5,5,9,13-tetramethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecane
CID 163016119
2,4b,8,8,10a-pentamethyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthrene
CID 14264198

Frequently Asked Questions

What is the IUPAC name of (4'aS,8'aS)-4',4',8',8'a-tetramethylspiro[1,2,4-trioxolane-3,7'-2,3,4a,5,6,8-hexahydro-1H-naphthalene]?
The IUPAC name of (4'aS,8'aS)-4',4',8',8'a-tetramethylspiro[1,2,4-trioxolane-3,7'-2,3,4a,5,6,8-hexahydro-1H-naphthalene] (CID 170207977) is (4'aS,8'aS)-4',4',8',8'a-tetramethylspiro[1,2,4-trioxolane-3,7'-2,3,4a,5,6,8-hexahydro-1H-naphthalene].
What is the SMILES notation for (4'aS,8'aS)-4',4',8',8'a-tetramethylspiro[1,2,4-trioxolane-3,7'-2,3,4a,5,6,8-hexahydro-1H-naphthalene]?
The canonical SMILES for (4'aS,8'aS)-4',4',8',8'a-tetramethylspiro[1,2,4-trioxolane-3,7'-2,3,4a,5,6,8-hexahydro-1H-naphthalene] is CC1C2(CC[C@H]3C(C)(C)CCC[C@]13C)OCOO2.
What is the InChIKey of (4'aS,8'aS)-4',4',8',8'a-tetramethylspiro[1,2,4-trioxolane-3,7'-2,3,4a,5,6,8-hexahydro-1H-naphthalene]?
The InChIKey is OQZHWSAWIVRGQS-HCWKNACYSA-N. The full InChI is InChI=1S/C15H26O3/c1-11-14(4)8-5-7-13(2,3)12(14)6-9-15(11)16-10-17-18-15/h11-12H,5-10H2,1-4H3/t11?,12-,14+,15?/m0/s1.
What are the key properties of (4'aS,8'aS)-4',4',8',8'a-tetramethylspiro[1,2,4-trioxolane-3,7'-2,3,4a,5,6,8-hexahydro-1H-naphthalene]?
(4'aS,8'aS)-4',4',8',8'a-tetramethylspiro[1,2,4-trioxolane-3,7'-2,3,4a,5,6,8-hexahydro-1H-naphthalene] has a molecular weight of 254.37 g/mol, XLogP of 3.88, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4'aS,8'aS)-4',4',8',8'a-tetramethylspiro[1,2,4-trioxolane-3,7'-2,3,4a,5,6,8-hexahydro-1H-naphthalene] is sourced from PubChem (CID 170207977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).