(E)-5-[(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]-3-methylpent-3-en-1-ol

C21H34O3 — CID 135030185

IUPAC(E)-5-[(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]-3-methylpent-3-en-1-ol
SMILESC=C1CC[C@]2(C)[C@H](CCCC23OCCO3)[C@@]1(C)C/C=C(\C)CCO
InChIInChI=1S/C21H34O3/c1-16(9-13-22)7-11-19(3)17(2)8-12-20(4)18(19)6-5-10-21(20)23-14-15-24-21/h7,18,22H,2,5-6,8-15H2,1,3-4H3/b16-7+/t18-,19+,20-/m1/s1
InChIKeyPZULHIQINBURRK-HMGSCMIVSA-N
MW334.50 g/mol
LogP4.61
Rot. Bonds4

About (E)-5-[(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]-3-methylpent-3-en-1-ol

(E)-5-[(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]-3-methylpent-3-en-1-ol (PubChem CID 135030185) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is (E)-5-[(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]-3-methylpent-3-en-1-ol.

Molecular Properties

Compound Name(E)-5-[(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]-3-methylpent-3-en-1-ol
PubChem CID135030185
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name(E)-5-[(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]-3-methylpent-3-en-1-ol
SMILESC=C1CC[C@]2(C)[C@H](CCCC23OCCO3)[C@@]1(C)C/C=C(\C)CCO
InChIInChI=1S/C21H34O3/c1-16(9-13-22)7-11-19(3)17(2)8-12-20(4)18(19)6-5-10-21(20)23-14-15-24-21/h7,18,22H,2,5-6,8-15H2,1,3-4H3/b16-7+/t18-,19+,20-/m1/s1
InChIKeyPZULHIQINBURRK-HMGSCMIVSA-N
XLogP4.61
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-5-[(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]-3-methylpent-3-en-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-5-[(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]-3-methylpent-3-en-1-ol?
The IUPAC name of (E)-5-[(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]-3-methylpent-3-en-1-ol (CID 135030185) is (E)-5-[(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]-3-methylpent-3-en-1-ol.
What is the SMILES notation for (E)-5-[(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]-3-methylpent-3-en-1-ol?
The canonical SMILES for (E)-5-[(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]-3-methylpent-3-en-1-ol is C=C1CC[C@]2(C)[C@H](CCCC23OCCO3)[C@@]1(C)C/C=C(\C)CCO.
What is the InChIKey of (E)-5-[(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]-3-methylpent-3-en-1-ol?
The InChIKey is PZULHIQINBURRK-HMGSCMIVSA-N. The full InChI is InChI=1S/C21H34O3/c1-16(9-13-22)7-11-19(3)17(2)8-12-20(4)18(19)6-5-10-21(20)23-14-15-24-21/h7,18,22H,2,5-6,8-15H2,1,3-4H3/b16-7+/t18-,19+,20-/m1/s1.
What are the key properties of (E)-5-[(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]-3-methylpent-3-en-1-ol?
(E)-5-[(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]-3-methylpent-3-en-1-ol has a molecular weight of 334.50 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[(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]-3-methylpent-3-en-1-ol is sourced from PubChem (CID 135030185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).