(4aS)-4a-methylspiro[1,2,3,5,6,7-hexahydronaphthalene-4,2'-1,3-dioxolane]

C13H20O2 — CID 11435732

IUPAC(4aS)-4a-methylspiro[1,2,3,5,6,7-hexahydronaphthalene-4,2'-1,3-dioxolane]
SMILESC[C@]12CCCC=C1CCCC21OCCO1
InChIInChI=1S/C13H20O2/c1-12-7-3-2-5-11(12)6-4-8-13(12)14-9-10-15-13/h5H,2-4,6-10H2,1H3/t12-/m0/s1
InChIKeyZCHHLIKQIHCRNM-LBPRGKRZSA-N
MW208.30 g/mol
LogP3.03
Rot. Bonds

About (4aS)-4a-methylspiro[1,2,3,5,6,7-hexahydronaphthalene-4,2'-1,3-dioxolane]

(4aS)-4a-methylspiro[1,2,3,5,6,7-hexahydronaphthalene-4,2'-1,3-dioxolane] (PubChem CID 11435732) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (4aS)-4a-methylspiro[1,2,3,5,6,7-hexahydronaphthalene-4,2'-1,3-dioxolane].

Molecular Properties

Compound Name(4aS)-4a-methylspiro[1,2,3,5,6,7-hexahydronaphthalene-4,2'-1,3-dioxolane]
PubChem CID11435732
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(4aS)-4a-methylspiro[1,2,3,5,6,7-hexahydronaphthalene-4,2'-1,3-dioxolane]
SMILESC[C@]12CCCC=C1CCCC21OCCO1
InChIInChI=1S/C13H20O2/c1-12-7-3-2-5-11(12)6-4-8-13(12)14-9-10-15-13/h5H,2-4,6-10H2,1H3/t12-/m0/s1
InChIKeyZCHHLIKQIHCRNM-LBPRGKRZSA-N
XLogP3.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4aS)-4a-methylspiro[1,2,3,5,6,7-hexahydronaphthalene-4,2'-1,3-dioxolane] with MolForge

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Related Compounds

2-Methyl-2-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-1,3-dioxolane
CID 2278540
4a'-Methyl-3',4',4a',5',6',7'-hexahydro-1'h-spiro[1,3-dioxolane-2,2'-naphthalene]
CID 270622
8a-Methylspiro[1,2,4,5,7,8-hexahydroazulene-6,2'-1,3-dioxolane]
CID 25058445
(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
1,4-Dioxa-dispiro[4.1.5.3]pentadec-8-ene
CID 66936799
(2'S,4'aR)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,6'-3,4,5,7-tetrahydro-2H-naphthalene]-2'-ol
CID 134993944
1,3-Dioxolane, 2-methyl-2-(3,7,7-trimethylbicyclo(4.1.0)hept-3-en-2-yl)-
CID 111400
1,4-Dioxaspiro[4.5]dec-7-ene, 7,9,9-trimethyl-
CID 10910189
(4aR,8aS)-4a,6,7-trimethylspiro[1,2,3,5,8,8a-hexahydronaphthalene-4,2'-1,3-dioxolane]
CID 11075427
7'a-methylspiro[1,3-dioxolane-2,5'-2,4,6,7-tetrahydro-1H-indene]
CID 12435758
(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

Frequently Asked Questions

What is the IUPAC name of (4aS)-4a-methylspiro[1,2,3,5,6,7-hexahydronaphthalene-4,2'-1,3-dioxolane]?
The IUPAC name of (4aS)-4a-methylspiro[1,2,3,5,6,7-hexahydronaphthalene-4,2'-1,3-dioxolane] (CID 11435732) is (4aS)-4a-methylspiro[1,2,3,5,6,7-hexahydronaphthalene-4,2'-1,3-dioxolane].
What is the SMILES notation for (4aS)-4a-methylspiro[1,2,3,5,6,7-hexahydronaphthalene-4,2'-1,3-dioxolane]?
The canonical SMILES for (4aS)-4a-methylspiro[1,2,3,5,6,7-hexahydronaphthalene-4,2'-1,3-dioxolane] is C[C@]12CCCC=C1CCCC21OCCO1.
What is the InChIKey of (4aS)-4a-methylspiro[1,2,3,5,6,7-hexahydronaphthalene-4,2'-1,3-dioxolane]?
The InChIKey is ZCHHLIKQIHCRNM-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H20O2/c1-12-7-3-2-5-11(12)6-4-8-13(12)14-9-10-15-13/h5H,2-4,6-10H2,1H3/t12-/m0/s1.
What are the key properties of (4aS)-4a-methylspiro[1,2,3,5,6,7-hexahydronaphthalene-4,2'-1,3-dioxolane]?
(4aS)-4a-methylspiro[1,2,3,5,6,7-hexahydronaphthalene-4,2'-1,3-dioxolane] has a molecular weight of 208.30 g/mol, XLogP of 3.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-4a-methylspiro[1,2,3,5,6,7-hexahydronaphthalene-4,2'-1,3-dioxolane] is sourced from PubChem (CID 11435732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).