methyl 7-[(8R,9R)-8-(6-methoxy-4,4-dimethylhex-1-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]-2-oxoheptanoate

C24H40O6 — CID 54211296

IUPACmethyl 7-[(8R,9R)-8-(6-methoxy-4,4-dimethylhex-1-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]-2-oxoheptanoate
SMILESCOCCC(C)(C)CC=C[C@H]1CCC2(OCCO2)[C@@H]1CCCCCC(=O)C(=O)OC
InChIInChI=1S/C24H40O6/c1-23(2,15-16-27-3)13-8-9-19-12-14-24(29-17-18-30-24)20(19)10-6-5-7-11-21(25)22(26)28-4/h8-9,19-20H,5-7,10-18H2,1-4H3/t19-,20+/m0/s1
InChIKeyPWDBBOKAQDBUIW-VQTJNVASSA-N
MW424.58 g/mol
LogP4.46
Rot. Bonds13

About methyl 7-[(8R,9R)-8-(6-methoxy-4,4-dimethylhex-1-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]-2-oxoheptanoate

methyl 7-[(8R,9R)-8-(6-methoxy-4,4-dimethylhex-1-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]-2-oxoheptanoate (PubChem CID 54211296) has the molecular formula C24H40O6 and a molecular weight of 424.58 g/mol. Its IUPAC name is methyl 7-[(8R,9R)-8-(6-methoxy-4,4-dimethylhex-1-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]-2-oxoheptanoate.

Molecular Properties

Compound Namemethyl 7-[(8R,9R)-8-(6-methoxy-4,4-dimethylhex-1-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]-2-oxoheptanoate
PubChem CID54211296
Molecular FormulaC24H40O6
Molecular Weight424.58 g/mol
Exact Mass424.28
IUPAC Namemethyl 7-[(8R,9R)-8-(6-methoxy-4,4-dimethylhex-1-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]-2-oxoheptanoate
SMILESCOCCC(C)(C)CC=C[C@H]1CCC2(OCCO2)[C@@H]1CCCCCC(=O)C(=O)OC
InChIInChI=1S/C24H40O6/c1-23(2,15-16-27-3)13-8-9-19-12-14-24(29-17-18-30-24)20(19)10-6-5-7-11-21(25)22(26)28-4/h8-9,19-20H,5-7,10-18H2,1-4H3/t19-,20+/m0/s1
InChIKeyPWDBBOKAQDBUIW-VQTJNVASSA-N
XLogP4.46
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.58
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 7-[(8R,9R)-8-(6-methoxy-4,4-dimethylhex-1-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]-2-oxoheptanoate with MolForge

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Related Compounds

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CID 53801401
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CID 53964731
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CID 54016752
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CID 54050027
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CID 54075316
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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(8R,9R)-8-(6-methoxy-4,4-dimethylhex-1-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]-2-oxoheptanoate?
The IUPAC name of methyl 7-[(8R,9R)-8-(6-methoxy-4,4-dimethylhex-1-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]-2-oxoheptanoate (CID 54211296) is methyl 7-[(8R,9R)-8-(6-methoxy-4,4-dimethylhex-1-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]-2-oxoheptanoate.
What is the SMILES notation for methyl 7-[(8R,9R)-8-(6-methoxy-4,4-dimethylhex-1-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]-2-oxoheptanoate?
The canonical SMILES for methyl 7-[(8R,9R)-8-(6-methoxy-4,4-dimethylhex-1-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]-2-oxoheptanoate is COCCC(C)(C)CC=C[C@H]1CCC2(OCCO2)[C@@H]1CCCCCC(=O)C(=O)OC.
What is the InChIKey of methyl 7-[(8R,9R)-8-(6-methoxy-4,4-dimethylhex-1-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]-2-oxoheptanoate?
The InChIKey is PWDBBOKAQDBUIW-VQTJNVASSA-N. The full InChI is InChI=1S/C24H40O6/c1-23(2,15-16-27-3)13-8-9-19-12-14-24(29-17-18-30-24)20(19)10-6-5-7-11-21(25)22(26)28-4/h8-9,19-20H,5-7,10-18H2,1-4H3/t19-,20+/m0/s1.
What are the key properties of methyl 7-[(8R,9R)-8-(6-methoxy-4,4-dimethylhex-1-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]-2-oxoheptanoate?
methyl 7-[(8R,9R)-8-(6-methoxy-4,4-dimethylhex-1-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]-2-oxoheptanoate has a molecular weight of 424.58 g/mol, XLogP of 4.46, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(8R,9R)-8-(6-methoxy-4,4-dimethylhex-1-enyl)-1,4-dioxaspiro[4.4]nonan-9-yl]-2-oxoheptanoate is sourced from PubChem (CID 54211296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).