(4aR,8aS)-4a,7-dimethylspiro[1,2,3,5,8,8a-hexahydronaphthalene-4,2'-1,3-dioxolane]

C14H22O2 — CID 13260718

IUPAC(4aR,8aS)-4a,7-dimethylspiro[1,2,3,5,8,8a-hexahydronaphthalene-4,2'-1,3-dioxolane]
SMILESCC1=CC[C@]2(C)[C@@H](CCCC23OCCO3)C1
InChIInChI=1S/C14H22O2/c1-11-5-7-13(2)12(10-11)4-3-6-14(13)15-8-9-16-14/h5,12H,3-4,6-10H2,1-2H3/t12-,13+/m0/s1
InChIKeyOGLRFMVCIKLQMO-QWHCGFSZSA-N
MW222.33 g/mol
LogP3.28
Rot. Bonds

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

(4aR,8aS)-4a,7-dimethylspiro[1,2,3,5,8,8a-hexahydronaphthalene-4,2'-1,3-dioxolane] (PubChem CID 13260718) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (4aR,8aS)-4a,7-dimethylspiro[1,2,3,5,8,8a-hexahydronaphthalene-4,2'-1,3-dioxolane].

Molecular Properties

Compound Name(4aR,8aS)-4a,7-dimethylspiro[1,2,3,5,8,8a-hexahydronaphthalene-4,2'-1,3-dioxolane]
PubChem CID13260718
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(4aR,8aS)-4a,7-dimethylspiro[1,2,3,5,8,8a-hexahydronaphthalene-4,2'-1,3-dioxolane]
SMILESCC1=CC[C@]2(C)[C@@H](CCCC23OCCO3)C1
InChIInChI=1S/C14H22O2/c1-11-5-7-13(2)12(10-11)4-3-6-14(13)15-8-9-16-14/h5,12H,3-4,6-10H2,1-2H3/t12-,13+/m0/s1
InChIKeyOGLRFMVCIKLQMO-QWHCGFSZSA-N
XLogP3.28
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 ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-Dioxolane, 2,4-dimethyl-2-[2-(2,6,6-trimethyl-2-cyclohexen-1-yl)ethyl]-
CID 109421
(1S,3aS,9S,9aS,9bR)-1,9,9a-trimethyl-1,2,4,5,7,8,9,9b-octahydrobenzo[e][1]benzofuran-3a-ol
CID 101316748
(4R)-4-[(2S,4aS,4bS,8aS)-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]-2,2-dimethyl-1,3-dioxolane
CID 163007424
4a'-Methyl-3',4',4a',5',6',7'-hexahydro-1'h-spiro[1,3-dioxolane-2,2'-naphthalene]
CID 270622
(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
(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
1,4-Dioxa-dispiro[4.1.5.3]pentadec-8-ene
CID 66936799
Spiro[bicyclo[3.2.1]oct-6-ene-2,2'-[1,3]dioxolane], 1,8,8-trimethyl-
CID 376764
1,3-Dioxolane, 2-methyl-2-(3,7,7-trimethylbicyclo(4.1.0)hept-3-en-2-yl)-
CID 111400
(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

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-4a,7-dimethylspiro[1,2,3,5,8,8a-hexahydronaphthalene-4,2'-1,3-dioxolane]?
The IUPAC name of (4aR,8aS)-4a,7-dimethylspiro[1,2,3,5,8,8a-hexahydronaphthalene-4,2'-1,3-dioxolane] (CID 13260718) is (4aR,8aS)-4a,7-dimethylspiro[1,2,3,5,8,8a-hexahydronaphthalene-4,2'-1,3-dioxolane].
What is the SMILES notation for (4aR,8aS)-4a,7-dimethylspiro[1,2,3,5,8,8a-hexahydronaphthalene-4,2'-1,3-dioxolane]?
The canonical SMILES for (4aR,8aS)-4a,7-dimethylspiro[1,2,3,5,8,8a-hexahydronaphthalene-4,2'-1,3-dioxolane] is CC1=CC[C@]2(C)[C@@H](CCCC23OCCO3)C1.
What is the InChIKey of (4aR,8aS)-4a,7-dimethylspiro[1,2,3,5,8,8a-hexahydronaphthalene-4,2'-1,3-dioxolane]?
The InChIKey is OGLRFMVCIKLQMO-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H22O2/c1-11-5-7-13(2)12(10-11)4-3-6-14(13)15-8-9-16-14/h5,12H,3-4,6-10H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of (4aR,8aS)-4a,7-dimethylspiro[1,2,3,5,8,8a-hexahydronaphthalene-4,2'-1,3-dioxolane]?
(4aR,8aS)-4a,7-dimethylspiro[1,2,3,5,8,8a-hexahydronaphthalene-4,2'-1,3-dioxolane] has a molecular weight of 222.33 g/mol, XLogP of 3.28, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-4a,7-dimethylspiro[1,2,3,5,8,8a-hexahydronaphthalene-4,2'-1,3-dioxolane] is sourced from PubChem (CID 13260718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).