2-[[(8R,9R)-9-methyl-8-(3-methylbut-2-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]methyl]hex-5-enal

C20H32O3 — CID 72708241

IUPAC2-[[(8R,9R)-9-methyl-8-(3-methylbut-2-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]methyl]hex-5-enal
SMILESC=CCCC(C=O)C[C@]1(C)[C@@H](CC=C(C)C)CCC12OCCO2
InChIInChI=1S/C20H32O3/c1-5-6-7-17(15-21)14-19(4)18(9-8-16(2)3)10-11-20(19)22-12-13-23-20/h5,8,15,17-18H,1,6-7,9-14H2,2-4H3/t17?,18-,19+/m0/s1
InChIKeyGUCZUWBMMJCUNP-JLMCIHFGSA-N
MW320.47 g/mol
LogP4.67
Rot. Bonds8

About 2-[[(8R,9R)-9-methyl-8-(3-methylbut-2-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]methyl]hex-5-enal

2-[[(8R,9R)-9-methyl-8-(3-methylbut-2-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]methyl]hex-5-enal (PubChem CID 72708241) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is 2-[[(8R,9R)-9-methyl-8-(3-methylbut-2-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]methyl]hex-5-enal.

Molecular Properties

Compound Name2-[[(8R,9R)-9-methyl-8-(3-methylbut-2-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]methyl]hex-5-enal
PubChem CID72708241
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name2-[[(8R,9R)-9-methyl-8-(3-methylbut-2-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]methyl]hex-5-enal
SMILESC=CCCC(C=O)C[C@]1(C)[C@@H](CC=C(C)C)CCC12OCCO2
InChIInChI=1S/C20H32O3/c1-5-6-7-17(15-21)14-19(4)18(9-8-16(2)3)10-11-20(19)22-12-13-23-20/h5,8,15,17-18H,1,6-7,9-14H2,2-4H3/t17?,18-,19+/m0/s1
InChIKeyGUCZUWBMMJCUNP-JLMCIHFGSA-N
XLogP4.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.67
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-[[(8R,9R)-9-methyl-8-(3-methylbut-2-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]methyl]hex-5-enal?
The IUPAC name of 2-[[(8R,9R)-9-methyl-8-(3-methylbut-2-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]methyl]hex-5-enal (CID 72708241) is 2-[[(8R,9R)-9-methyl-8-(3-methylbut-2-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]methyl]hex-5-enal.
What is the SMILES notation for 2-[[(8R,9R)-9-methyl-8-(3-methylbut-2-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]methyl]hex-5-enal?
The canonical SMILES for 2-[[(8R,9R)-9-methyl-8-(3-methylbut-2-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]methyl]hex-5-enal is C=CCCC(C=O)C[C@]1(C)[C@@H](CC=C(C)C)CCC12OCCO2.
What is the InChIKey of 2-[[(8R,9R)-9-methyl-8-(3-methylbut-2-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]methyl]hex-5-enal?
The InChIKey is GUCZUWBMMJCUNP-JLMCIHFGSA-N. The full InChI is InChI=1S/C20H32O3/c1-5-6-7-17(15-21)14-19(4)18(9-8-16(2)3)10-11-20(19)22-12-13-23-20/h5,8,15,17-18H,1,6-7,9-14H2,2-4H3/t17?,18-,19+/m0/s1.
What are the key properties of 2-[[(8R,9R)-9-methyl-8-(3-methylbut-2-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]methyl]hex-5-enal?
2-[[(8R,9R)-9-methyl-8-(3-methylbut-2-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]methyl]hex-5-enal has a molecular weight of 320.47 g/mol, XLogP of 4.67, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(8R,9R)-9-methyl-8-(3-methylbut-2-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]methyl]hex-5-enal is sourced from PubChem (CID 72708241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).