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]acetaldehyde

C17H26O3 — CID 11173504

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]acetaldehyde
SMILESC=C1CC[C@]2(C)[C@H](CCCC23OCCO3)[C@@]1(C)CC=O
InChIInChI=1S/C17H26O3/c1-13-6-8-16(3)14(15(13,2)9-10-18)5-4-7-17(16)19-11-12-20-17/h10,14H,1,4-9,11-12H2,2-3H3/t14-,15+,16-/m1/s1
InChIKeyTXDCHPMEVUIFMS-OWCLPIDISA-N
MW278.39 g/mol
LogP3.48
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]acetaldehyde

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]acetaldehyde (PubChem CID 11173504) has the molecular formula C17H26O3 and a molecular weight of 278.39 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]acetaldehyde.

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]acetaldehyde
PubChem CID11173504
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
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]acetaldehyde
SMILESC=C1CC[C@]2(C)[C@H](CCCC23OCCO3)[C@@]1(C)CC=O
InChIInChI=1S/C17H26O3/c1-13-6-8-16(3)14(15(13,2)9-10-18)5-4-7-17(16)19-11-12-20-17/h10,14H,1,4-9,11-12H2,2-3H3/t14-,15+,16-/m1/s1
InChIKeyTXDCHPMEVUIFMS-OWCLPIDISA-N
XLogP3.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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]acetaldehyde?
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]acetaldehyde (CID 11173504) 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]acetaldehyde.
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]acetaldehyde?
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]acetaldehyde is C=C1CC[C@]2(C)[C@H](CCCC23OCCO3)[C@@]1(C)CC=O.
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]acetaldehyde?
The InChIKey is TXDCHPMEVUIFMS-OWCLPIDISA-N. The full InChI is InChI=1S/C17H26O3/c1-13-6-8-16(3)14(15(13,2)9-10-18)5-4-7-17(16)19-11-12-20-17/h10,14H,1,4-9,11-12H2,2-3H3/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]acetaldehyde?
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]acetaldehyde has a molecular weight of 278.39 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 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]acetaldehyde is sourced from PubChem (CID 11173504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).