methyl 2-[(8R,9R)-9-[(2E,4E)-3-methyl-6-oxohepta-2,4-dienyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate

C18H26O5 — CID 101369023

IUPACmethyl 2-[(8R,9R)-9-[(2E,4E)-3-methyl-6-oxohepta-2,4-dienyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
SMILESCOC(=O)C[C@H]1CCC2(OCCO2)[C@@H]1C/C=C(C)/C=C/C(C)=O
InChIInChI=1S/C18H26O5/c1-13(4-6-14(2)19)5-7-16-15(12-17(20)21-3)8-9-18(16)22-10-11-23-18/h4-6,15-16H,7-12H2,1-3H3/b6-4+,13-5+/t15-,16-/m1/s1
InChIKeyOYISWXBHQPOOIQ-VGMMIDLTSA-N
MW322.40 g/mol
LogP2.80
Rot. Bonds6

About methyl 2-[(8R,9R)-9-[(2E,4E)-3-methyl-6-oxohepta-2,4-dienyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate

methyl 2-[(8R,9R)-9-[(2E,4E)-3-methyl-6-oxohepta-2,4-dienyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate (PubChem CID 101369023) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is methyl 2-[(8R,9R)-9-[(2E,4E)-3-methyl-6-oxohepta-2,4-dienyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(8R,9R)-9-[(2E,4E)-3-methyl-6-oxohepta-2,4-dienyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
PubChem CID101369023
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Namemethyl 2-[(8R,9R)-9-[(2E,4E)-3-methyl-6-oxohepta-2,4-dienyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
SMILESCOC(=O)C[C@H]1CCC2(OCCO2)[C@@H]1C/C=C(C)/C=C/C(C)=O
InChIInChI=1S/C18H26O5/c1-13(4-6-14(2)19)5-7-16-15(12-17(20)21-3)8-9-18(16)22-10-11-23-18/h4-6,15-16H,7-12H2,1-3H3/b6-4+,13-5+/t15-,16-/m1/s1
InChIKeyOYISWXBHQPOOIQ-VGMMIDLTSA-N
XLogP2.80
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl 2-[(8R,9R)-9-[(2E,4E)-3-methyl-6-oxohepta-2,4-dienyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(8R,9R)-9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 10801860
methyl 2-[(8R,9R)-9-prop-2-enyl-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 10681510
methyl (E)-5-[(8R,9R)-8-(2-methoxy-2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-9-yl]pent-3-enoate
CID 11120530
1-[(3'aS,6'aS)-spiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydro-3H-pentalene]-1'-yl]ethanone
CID 59052984
methyl 2-[(8R,9R)-9-[(2E)-penta-2,4-dienyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 101369012
methyl 2-[(8R,9R)-9-[(2E,4E)-6-oxohepta-2,4-dienyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 101369015
methyl 2-[(8R,9R)-9-[(E)-4-oxopent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 101369017
methyl 2-[(8R,9R)-9-[(2E)-3-methylpenta-2,4-dienyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 101369022
methyl (Z)-5-[(8R,9R)-8-(2-methoxy-2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-9-yl]pent-3-enoate
CID 134898412
methyl 2-[(8R,9R)-9-[(E)-5,5-dimethylhex-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 134983430
methyl 2-[9-[(E)-4,4,4-trifluorobut-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 101133852
methyl 2-[9-[(E)-4,4,5,5,6,6,7,7,7-nonafluorohept-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 101133860

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(8R,9R)-9-[(2E,4E)-3-methyl-6-oxohepta-2,4-dienyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate?
The IUPAC name of methyl 2-[(8R,9R)-9-[(2E,4E)-3-methyl-6-oxohepta-2,4-dienyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate (CID 101369023) is methyl 2-[(8R,9R)-9-[(2E,4E)-3-methyl-6-oxohepta-2,4-dienyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate.
What is the SMILES notation for methyl 2-[(8R,9R)-9-[(2E,4E)-3-methyl-6-oxohepta-2,4-dienyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate?
The canonical SMILES for methyl 2-[(8R,9R)-9-[(2E,4E)-3-methyl-6-oxohepta-2,4-dienyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate is COC(=O)C[C@H]1CCC2(OCCO2)[C@@H]1C/C=C(C)/C=C/C(C)=O.
What is the InChIKey of methyl 2-[(8R,9R)-9-[(2E,4E)-3-methyl-6-oxohepta-2,4-dienyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate?
The InChIKey is OYISWXBHQPOOIQ-VGMMIDLTSA-N. The full InChI is InChI=1S/C18H26O5/c1-13(4-6-14(2)19)5-7-16-15(12-17(20)21-3)8-9-18(16)22-10-11-23-18/h4-6,15-16H,7-12H2,1-3H3/b6-4+,13-5+/t15-,16-/m1/s1.
What are the key properties of methyl 2-[(8R,9R)-9-[(2E,4E)-3-methyl-6-oxohepta-2,4-dienyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate?
methyl 2-[(8R,9R)-9-[(2E,4E)-3-methyl-6-oxohepta-2,4-dienyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate has a molecular weight of 322.40 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(8R,9R)-9-[(2E,4E)-3-methyl-6-oxohepta-2,4-dienyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate is sourced from PubChem (CID 101369023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).