methyl (4aS,8R,8aS)-8,8a-dimethylspiro[1,2,4,4a,5,6,7,8-octahydronaphthalene-3,2'-1,3-dioxolane]-2-carboxylate

C16H26O4 — CID 134834438

IUPACmethyl (4aS,8R,8aS)-8,8a-dimethylspiro[1,2,4,4a,5,6,7,8-octahydronaphthalene-3,2'-1,3-dioxolane]-2-carboxylate
SMILESCOC(=O)C1C[C@]2(C)[C@@H](CCC[C@H]2C)CC12OCCO2
InChIInChI=1S/C16H26O4/c1-11-5-4-6-12-9-16(19-7-8-20-16)13(14(17)18-3)10-15(11,12)2/h11-13H,4-10H2,1-3H3/t11-,12+,13?,15+/m1/s1
InChIKeyPECMUOPVYGIUDV-VSUHMYSYSA-N
MW282.38 g/mol
LogP2.76
Rot. Bonds1

About methyl (4aS,8R,8aS)-8,8a-dimethylspiro[1,2,4,4a,5,6,7,8-octahydronaphthalene-3,2'-1,3-dioxolane]-2-carboxylate

methyl (4aS,8R,8aS)-8,8a-dimethylspiro[1,2,4,4a,5,6,7,8-octahydronaphthalene-3,2'-1,3-dioxolane]-2-carboxylate (PubChem CID 134834438) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is methyl (4aS,8R,8aS)-8,8a-dimethylspiro[1,2,4,4a,5,6,7,8-octahydronaphthalene-3,2'-1,3-dioxolane]-2-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,8R,8aS)-8,8a-dimethylspiro[1,2,4,4a,5,6,7,8-octahydronaphthalene-3,2'-1,3-dioxolane]-2-carboxylate
PubChem CID134834438
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Namemethyl (4aS,8R,8aS)-8,8a-dimethylspiro[1,2,4,4a,5,6,7,8-octahydronaphthalene-3,2'-1,3-dioxolane]-2-carboxylate
SMILESCOC(=O)C1C[C@]2(C)[C@@H](CCC[C@H]2C)CC12OCCO2
InChIInChI=1S/C16H26O4/c1-11-5-4-6-12-9-16(19-7-8-20-16)13(14(17)18-3)10-15(11,12)2/h11-13H,4-10H2,1-3H3/t11-,12+,13?,15+/m1/s1
InChIKeyPECMUOPVYGIUDV-VSUHMYSYSA-N
XLogP2.76
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (4aS,8R,8aS)-8,8a-dimethylspiro[1,2,4,4a,5,6,7,8-octahydronaphthalene-3,2'-1,3-dioxolane]-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4aS,8R,8aS)-8,8a-dimethylspiro[1,2,4,4a,5,6,7,8-octahydronaphthalene-3,2'-1,3-dioxolane]-2-carboxylate?
The IUPAC name of methyl (4aS,8R,8aS)-8,8a-dimethylspiro[1,2,4,4a,5,6,7,8-octahydronaphthalene-3,2'-1,3-dioxolane]-2-carboxylate (CID 134834438) is methyl (4aS,8R,8aS)-8,8a-dimethylspiro[1,2,4,4a,5,6,7,8-octahydronaphthalene-3,2'-1,3-dioxolane]-2-carboxylate.
What is the SMILES notation for methyl (4aS,8R,8aS)-8,8a-dimethylspiro[1,2,4,4a,5,6,7,8-octahydronaphthalene-3,2'-1,3-dioxolane]-2-carboxylate?
The canonical SMILES for methyl (4aS,8R,8aS)-8,8a-dimethylspiro[1,2,4,4a,5,6,7,8-octahydronaphthalene-3,2'-1,3-dioxolane]-2-carboxylate is COC(=O)C1C[C@]2(C)[C@@H](CCC[C@H]2C)CC12OCCO2.
What is the InChIKey of methyl (4aS,8R,8aS)-8,8a-dimethylspiro[1,2,4,4a,5,6,7,8-octahydronaphthalene-3,2'-1,3-dioxolane]-2-carboxylate?
The InChIKey is PECMUOPVYGIUDV-VSUHMYSYSA-N. The full InChI is InChI=1S/C16H26O4/c1-11-5-4-6-12-9-16(19-7-8-20-16)13(14(17)18-3)10-15(11,12)2/h11-13H,4-10H2,1-3H3/t11-,12+,13?,15+/m1/s1.
What are the key properties of methyl (4aS,8R,8aS)-8,8a-dimethylspiro[1,2,4,4a,5,6,7,8-octahydronaphthalene-3,2'-1,3-dioxolane]-2-carboxylate?
methyl (4aS,8R,8aS)-8,8a-dimethylspiro[1,2,4,4a,5,6,7,8-octahydronaphthalene-3,2'-1,3-dioxolane]-2-carboxylate has a molecular weight of 282.38 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,8R,8aS)-8,8a-dimethylspiro[1,2,4,4a,5,6,7,8-octahydronaphthalene-3,2'-1,3-dioxolane]-2-carboxylate is sourced from PubChem (CID 134834438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).