(4aR,5E,8aR)-2',2'-dimethyl-5-propylidenespiro[1,2,4a,6,7,8a-hexahydronaphthalene-8,5'-1,3-dioxane]

C18H28O2 — CID 11425881

IUPAC(4aR,5E,8aR)-2',2'-dimethyl-5-propylidenespiro[1,2,4a,6,7,8a-hexahydronaphthalene-8,5'-1,3-dioxane]
SMILESCC/C=C1\CCC2(COC(C)(C)OC2)[C@@H]2CCC=C[C@@H]12
InChIInChI=1S/C18H28O2/c1-4-7-14-10-11-18(12-19-17(2,3)20-13-18)16-9-6-5-8-15(14)16/h5,7-8,15-16H,4,6,9-13H2,1-3H3/b14-7+/t15-,16+/m0/s1
InChIKeyZMCHUCSGCRXIIU-DMNRVOQQSA-N
MW276.42 g/mol
LogP4.47
Rot. Bonds1

About (4aR,5E,8aR)-2',2'-dimethyl-5-propylidenespiro[1,2,4a,6,7,8a-hexahydronaphthalene-8,5'-1,3-dioxane]

(4aR,5E,8aR)-2',2'-dimethyl-5-propylidenespiro[1,2,4a,6,7,8a-hexahydronaphthalene-8,5'-1,3-dioxane] (PubChem CID 11425881) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is (4aR,5E,8aR)-2',2'-dimethyl-5-propylidenespiro[1,2,4a,6,7,8a-hexahydronaphthalene-8,5'-1,3-dioxane].

Molecular Properties

Compound Name(4aR,5E,8aR)-2',2'-dimethyl-5-propylidenespiro[1,2,4a,6,7,8a-hexahydronaphthalene-8,5'-1,3-dioxane]
PubChem CID11425881
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name(4aR,5E,8aR)-2',2'-dimethyl-5-propylidenespiro[1,2,4a,6,7,8a-hexahydronaphthalene-8,5'-1,3-dioxane]
SMILESCC/C=C1\CCC2(COC(C)(C)OC2)[C@@H]2CCC=C[C@@H]12
InChIInChI=1S/C18H28O2/c1-4-7-14-10-11-18(12-19-17(2,3)20-13-18)16-9-6-5-8-15(14)16/h5,7-8,15-16H,4,6,9-13H2,1-3H3/b14-7+/t15-,16+/m0/s1
InChIKeyZMCHUCSGCRXIIU-DMNRVOQQSA-N
XLogP4.47
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,5E,8aR)-2',2'-dimethyl-5-propylidenespiro[1,2,4a,6,7,8a-hexahydronaphthalene-8,5'-1,3-dioxane]?
The IUPAC name of (4aR,5E,8aR)-2',2'-dimethyl-5-propylidenespiro[1,2,4a,6,7,8a-hexahydronaphthalene-8,5'-1,3-dioxane] (CID 11425881) is (4aR,5E,8aR)-2',2'-dimethyl-5-propylidenespiro[1,2,4a,6,7,8a-hexahydronaphthalene-8,5'-1,3-dioxane].
What is the SMILES notation for (4aR,5E,8aR)-2',2'-dimethyl-5-propylidenespiro[1,2,4a,6,7,8a-hexahydronaphthalene-8,5'-1,3-dioxane]?
The canonical SMILES for (4aR,5E,8aR)-2',2'-dimethyl-5-propylidenespiro[1,2,4a,6,7,8a-hexahydronaphthalene-8,5'-1,3-dioxane] is CC/C=C1\CCC2(COC(C)(C)OC2)[C@@H]2CCC=C[C@@H]12.
What is the InChIKey of (4aR,5E,8aR)-2',2'-dimethyl-5-propylidenespiro[1,2,4a,6,7,8a-hexahydronaphthalene-8,5'-1,3-dioxane]?
The InChIKey is ZMCHUCSGCRXIIU-DMNRVOQQSA-N. The full InChI is InChI=1S/C18H28O2/c1-4-7-14-10-11-18(12-19-17(2,3)20-13-18)16-9-6-5-8-15(14)16/h5,7-8,15-16H,4,6,9-13H2,1-3H3/b14-7+/t15-,16+/m0/s1.
What are the key properties of (4aR,5E,8aR)-2',2'-dimethyl-5-propylidenespiro[1,2,4a,6,7,8a-hexahydronaphthalene-8,5'-1,3-dioxane]?
(4aR,5E,8aR)-2',2'-dimethyl-5-propylidenespiro[1,2,4a,6,7,8a-hexahydronaphthalene-8,5'-1,3-dioxane] has a molecular weight of 276.42 g/mol, XLogP of 4.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5E,8aR)-2',2'-dimethyl-5-propylidenespiro[1,2,4a,6,7,8a-hexahydronaphthalene-8,5'-1,3-dioxane] is sourced from PubChem (CID 11425881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).