2-[(1'R,4'aR,8'aR)-1',4'a-dimethyl-2'-methylidenespiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-1'-yl]ethanol

C17H28O3 — CID 11426001

IUPAC2-[(1'R,4'aR,8'aR)-1',4'a-dimethyl-2'-methylidenespiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-1'-yl]ethanol
SMILESC=C1CC[C@]2(C)[C@H](CCCC23OCCO3)[C@@]1(C)CCO
InChIInChI=1S/C17H28O3/c1-13-6-8-16(3)14(15(13,2)9-10-18)5-4-7-17(16)19-11-12-20-17/h14,18H,1,4-12H2,2-3H3/t14-,15+,16-/m1/s1
InChIKeyNUPYISJZARYYMO-OWCLPIDISA-N
MW280.41 g/mol
LogP3.27
Rot. Bonds2

About 2-[(1'R,4'aR,8'aR)-1',4'a-dimethyl-2'-methylidenespiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-1'-yl]ethanol

2-[(1'R,4'aR,8'aR)-1',4'a-dimethyl-2'-methylidenespiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-1'-yl]ethanol (PubChem CID 11426001) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is 2-[(1'R,4'aR,8'aR)-1',4'a-dimethyl-2'-methylidenespiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-1'-yl]ethanol.

Molecular Properties

Compound Name2-[(1'R,4'aR,8'aR)-1',4'a-dimethyl-2'-methylidenespiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-1'-yl]ethanol
PubChem CID11426001
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name2-[(1'R,4'aR,8'aR)-1',4'a-dimethyl-2'-methylidenespiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-1'-yl]ethanol
SMILESC=C1CC[C@]2(C)[C@H](CCCC23OCCO3)[C@@]1(C)CCO
InChIInChI=1S/C17H28O3/c1-13-6-8-16(3)14(15(13,2)9-10-18)5-4-7-17(16)19-11-12-20-17/h14,18H,1,4-12H2,2-3H3/t14-,15+,16-/m1/s1
InChIKeyNUPYISJZARYYMO-OWCLPIDISA-N
XLogP3.27
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(1'R,4'aR,8'aR)-1',4'a-dimethyl-2'-methylidenespiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-1'-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1'R,4'aR,8'aR)-1',4'a-dimethyl-2'-methylidenespiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-1'-yl]ethanol?
The IUPAC name of 2-[(1'R,4'aR,8'aR)-1',4'a-dimethyl-2'-methylidenespiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-1'-yl]ethanol (CID 11426001) is 2-[(1'R,4'aR,8'aR)-1',4'a-dimethyl-2'-methylidenespiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-1'-yl]ethanol.
What is the SMILES notation for 2-[(1'R,4'aR,8'aR)-1',4'a-dimethyl-2'-methylidenespiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-1'-yl]ethanol?
The canonical SMILES for 2-[(1'R,4'aR,8'aR)-1',4'a-dimethyl-2'-methylidenespiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-1'-yl]ethanol is C=C1CC[C@]2(C)[C@H](CCCC23OCCO3)[C@@]1(C)CCO.
What is the InChIKey of 2-[(1'R,4'aR,8'aR)-1',4'a-dimethyl-2'-methylidenespiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-1'-yl]ethanol?
The InChIKey is NUPYISJZARYYMO-OWCLPIDISA-N. The full InChI is InChI=1S/C17H28O3/c1-13-6-8-16(3)14(15(13,2)9-10-18)5-4-7-17(16)19-11-12-20-17/h14,18H,1,4-12H2,2-3H3/t14-,15+,16-/m1/s1.
What are the key properties of 2-[(1'R,4'aR,8'aR)-1',4'a-dimethyl-2'-methylidenespiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-1'-yl]ethanol?
2-[(1'R,4'aR,8'aR)-1',4'a-dimethyl-2'-methylidenespiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-1'-yl]ethanol has a molecular weight of 280.41 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1'R,4'aR,8'aR)-1',4'a-dimethyl-2'-methylidenespiro[1,3-dioxolane-2,5'-3,4,6,7,8,8a-hexahydronaphthalene]-1'-yl]ethanol is sourced from PubChem (CID 11426001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).