(3'aR,4S,7'aS)-2,2,3'a-trimethylspiro[1,3-dioxolane-4,3'-2,6,7,7a-tetrahydro-1H-indene]

C14H22O2 — CID 56958895

IUPAC(3'aR,4S,7'aS)-2,2,3'a-trimethylspiro[1,3-dioxolane-4,3'-2,6,7,7a-tetrahydro-1H-indene]
SMILESCC1(C)OC[C@@]2(CC[C@@H]3CCC=C[C@@]32C)O1
InChIInChI=1S/C14H22O2/c1-12(2)15-10-14(16-12)9-7-11-6-4-5-8-13(11,14)3/h5,8,11H,4,6-7,9-10H2,1-3H3/t11-,13-,14+/m0/s1
InChIKeyXIZHMMPMUZUCIF-FPMFFAJLSA-N
MW222.33 g/mol
LogP3.27
Rot. Bonds

About (3'aR,4S,7'aS)-2,2,3'a-trimethylspiro[1,3-dioxolane-4,3'-2,6,7,7a-tetrahydro-1H-indene]

(3'aR,4S,7'aS)-2,2,3'a-trimethylspiro[1,3-dioxolane-4,3'-2,6,7,7a-tetrahydro-1H-indene] (PubChem CID 56958895) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (3'aR,4S,7'aS)-2,2,3'a-trimethylspiro[1,3-dioxolane-4,3'-2,6,7,7a-tetrahydro-1H-indene].

Molecular Properties

Compound Name(3'aR,4S,7'aS)-2,2,3'a-trimethylspiro[1,3-dioxolane-4,3'-2,6,7,7a-tetrahydro-1H-indene]
PubChem CID56958895
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(3'aR,4S,7'aS)-2,2,3'a-trimethylspiro[1,3-dioxolane-4,3'-2,6,7,7a-tetrahydro-1H-indene]
SMILESCC1(C)OC[C@@]2(CC[C@@H]3CCC=C[C@@]32C)O1
InChIInChI=1S/C14H22O2/c1-12(2)15-10-14(16-12)9-7-11-6-4-5-8-13(11,14)3/h5,8,11H,4,6-7,9-10H2,1-3H3/t11-,13-,14+/m0/s1
InChIKeyXIZHMMPMUZUCIF-FPMFFAJLSA-N
XLogP3.27
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3'aR,4S,7'aS)-2,2,3'a-trimethylspiro[1,3-dioxolane-4,3'-2,6,7,7a-tetrahydro-1H-indene] with MolForge

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Related Compounds

2-Norbornen-7-one, 5-(1,3-dioxolan-2-yl)-5-methyl-, dimethyl acetal
CID 208305
(8S,13S,14S,17R)-17-allyl-13-methyl-1,2,4,6,7,8,12,13,14,15,16,17-dodecahydrospiro(cyclopenta(a)phenanthrene-3,2'-(1,3)dioxolan)-17ol
CID 14988801
8-[(1S,3aS,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,6,7-hexahydroinden-5-yl]-1,4-dioxaspiro[4.5]dec-7-ene
CID 16038727
3',3'-Difluoro-2'-methoxy-4',4'-dimethyl-2'-(trifluoromethyl)spiro[bicyclo[2.2.1]hept-2-ene-5,5'-oxolane]
CID 89786686
CID 25192557
CID 25192557
(3'aS,5'Z,9'aR)-3'a-methylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene]
CID 10977046
(6R,11R)-7,11-dimethyl-1,4-dioxadispiro[4.0.56.35]tetradec-7-ene
CID 135036827
(3aS,7aR)-6-methylspiro[1,2,3a,4,7,7a-hexahydroindene-3,2'-1,3-dioxolane]
CID 11287015
8-[(1S,3aR,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,6,7-hexahydroinden-5-yl]-1,4-dioxaspiro[4.5]dec-7-ene
CID 102469860
8alpha-(1-Methoxy-1-methyl-3-butenyl)-6,6-dimethyl-1alpha,5alpha-bicyclo(3.3.0)octan-2-one ethylene acetal
CID 137628393
[(1R,3aS,7aR)-spiro[1,3,3a,4,7,7a-hexahydroindene-2,2'-1,3-dioxolane]-1-yl]methanol
CID 10656062
(3A'R,7A'S)-1',3',3A',4',7',7A'-Hexahydrospiro[[1,3]dioxolane-2,2'-indene]
CID 12783066

Frequently Asked Questions

What is the IUPAC name of (3'aR,4S,7'aS)-2,2,3'a-trimethylspiro[1,3-dioxolane-4,3'-2,6,7,7a-tetrahydro-1H-indene]?
The IUPAC name of (3'aR,4S,7'aS)-2,2,3'a-trimethylspiro[1,3-dioxolane-4,3'-2,6,7,7a-tetrahydro-1H-indene] (CID 56958895) is (3'aR,4S,7'aS)-2,2,3'a-trimethylspiro[1,3-dioxolane-4,3'-2,6,7,7a-tetrahydro-1H-indene].
What is the SMILES notation for (3'aR,4S,7'aS)-2,2,3'a-trimethylspiro[1,3-dioxolane-4,3'-2,6,7,7a-tetrahydro-1H-indene]?
The canonical SMILES for (3'aR,4S,7'aS)-2,2,3'a-trimethylspiro[1,3-dioxolane-4,3'-2,6,7,7a-tetrahydro-1H-indene] is CC1(C)OC[C@@]2(CC[C@@H]3CCC=C[C@@]32C)O1.
What is the InChIKey of (3'aR,4S,7'aS)-2,2,3'a-trimethylspiro[1,3-dioxolane-4,3'-2,6,7,7a-tetrahydro-1H-indene]?
The InChIKey is XIZHMMPMUZUCIF-FPMFFAJLSA-N. The full InChI is InChI=1S/C14H22O2/c1-12(2)15-10-14(16-12)9-7-11-6-4-5-8-13(11,14)3/h5,8,11H,4,6-7,9-10H2,1-3H3/t11-,13-,14+/m0/s1.
What are the key properties of (3'aR,4S,7'aS)-2,2,3'a-trimethylspiro[1,3-dioxolane-4,3'-2,6,7,7a-tetrahydro-1H-indene]?
(3'aR,4S,7'aS)-2,2,3'a-trimethylspiro[1,3-dioxolane-4,3'-2,6,7,7a-tetrahydro-1H-indene] has a molecular weight of 222.33 g/mol, XLogP of 3.27, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aR,4S,7'aS)-2,2,3'a-trimethylspiro[1,3-dioxolane-4,3'-2,6,7,7a-tetrahydro-1H-indene] is sourced from PubChem (CID 56958895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).