(2'R,4'aR,8'aS)-2',7'-dimethylspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydro-1H-naphthalene]

C14H22O2 — CID 76764548

IUPAC(2'R,4'aR,8'aS)-2',7'-dimethylspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydro-1H-naphthalene]
SMILESCC1=CC[C@@H]2[C@H](C1)C[C@@H](C)CC21OCCO1
InChIInChI=1S/C14H22O2/c1-10-3-4-13-12(7-10)8-11(2)9-14(13)15-5-6-16-14/h3,11-13H,4-9H2,1-2H3/t11-,12-,13-/m1/s1
InChIKeyKAOKPJKKQOVVJC-JHJVBQTASA-N
MW222.33 g/mol
LogP3.13
Rot. Bonds

About (2'R,4'aR,8'aS)-2',7'-dimethylspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydro-1H-naphthalene]

(2'R,4'aR,8'aS)-2',7'-dimethylspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydro-1H-naphthalene] (PubChem CID 76764548) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (2'R,4'aR,8'aS)-2',7'-dimethylspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydro-1H-naphthalene].

Molecular Properties

Compound Name(2'R,4'aR,8'aS)-2',7'-dimethylspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydro-1H-naphthalene]
PubChem CID76764548
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(2'R,4'aR,8'aS)-2',7'-dimethylspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydro-1H-naphthalene]
SMILESCC1=CC[C@@H]2[C@H](C1)C[C@@H](C)CC21OCCO1
InChIInChI=1S/C14H22O2/c1-10-3-4-13-12(7-10)8-11(2)9-14(13)15-5-6-16-14/h3,11-13H,4-9H2,1-2H3/t11-,12-,13-/m1/s1
InChIKeyKAOKPJKKQOVVJC-JHJVBQTASA-N
XLogP3.13
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 ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2'R,4'aR,8'aS)-2',7'-dimethylspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydro-1H-naphthalene] with MolForge

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Related Compounds

1,3-Dioxolane, 2-[6-methyl-8-(1-methylethyl)bicyclo[2.2.2]oct-5-en-2-yl]-
CID 111418
2-(7-Isopropyl-5-methylbicyclo(2.2.2)oct-5-en-2-yl)-1,3-dioxolane
CID 44152860
(4bS,8aR,10aR)-10a-ethyl-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane]
CID 58100916
(4bS,8aR,10aS)-10a-(fluoromethyl)-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane]
CID 58802191
(8aR,10aS)-10a-(fluoromethyl)-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane]
CID 70672662
(4R,4'aR,5R,8'aS)-4,5,6',7'-tetramethylspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydro-1H-naphthalene]
CID 11043180
(4aR,8aS)-4a,6,7-trimethylspiro[1,2,3,5,8,8a-hexahydronaphthalene-4,2'-1,3-dioxolane]
CID 11075427
(4aS)-4a-methylspiro[1,2,3,5,6,7-hexahydronaphthalene-4,2'-1,3-dioxolane]
CID 11435732
[(4aR,8aS)-7-methylspiro[1,2,3,5,8,8a-hexahydronaphthalene-4,2'-1,3-dioxolane]-4a-yl]methanol
CID 13260714
(4aR,8aS)-4a,7-dimethylspiro[1,2,3,5,8,8a-hexahydronaphthalene-4,2'-1,3-dioxolane]
CID 13260718
(4'aR,8'aS)-7'-methylspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydro-1H-naphthalene]
CID 15455778
2-(((1S,4aS,8aR)-5,5,8a-trimethyl-2-methylene-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl)methyl)-1,3-dioxolane
CID 127054633

Frequently Asked Questions

What is the IUPAC name of (2'R,4'aR,8'aS)-2',7'-dimethylspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydro-1H-naphthalene]?
The IUPAC name of (2'R,4'aR,8'aS)-2',7'-dimethylspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydro-1H-naphthalene] (CID 76764548) is (2'R,4'aR,8'aS)-2',7'-dimethylspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydro-1H-naphthalene].
What is the SMILES notation for (2'R,4'aR,8'aS)-2',7'-dimethylspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydro-1H-naphthalene]?
The canonical SMILES for (2'R,4'aR,8'aS)-2',7'-dimethylspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydro-1H-naphthalene] is CC1=CC[C@@H]2[C@H](C1)C[C@@H](C)CC21OCCO1.
What is the InChIKey of (2'R,4'aR,8'aS)-2',7'-dimethylspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydro-1H-naphthalene]?
The InChIKey is KAOKPJKKQOVVJC-JHJVBQTASA-N. The full InChI is InChI=1S/C14H22O2/c1-10-3-4-13-12(7-10)8-11(2)9-14(13)15-5-6-16-14/h3,11-13H,4-9H2,1-2H3/t11-,12-,13-/m1/s1.
What are the key properties of (2'R,4'aR,8'aS)-2',7'-dimethylspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydro-1H-naphthalene]?
(2'R,4'aR,8'aS)-2',7'-dimethylspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydro-1H-naphthalene] has a molecular weight of 222.33 g/mol, XLogP of 3.13, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,4'aR,8'aS)-2',7'-dimethylspiro[1,3-dioxolane-2,4'-2,3,4a,5,8,8a-hexahydro-1H-naphthalene] is sourced from PubChem (CID 76764548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).