(1S,4S,7S)-7-acetyl-5-(1,3-dioxolan-2-yl)-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one

C15H20O6 — CID 10494147

IUPAC(1S,4S,7S)-7-acetyl-5-(1,3-dioxolan-2-yl)-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one
SMILESCOC1(OC)C(=O)[C@H]2C=C(C3OCCO3)[C@@H]1C[C@@H]2C(C)=O
InChIInChI=1S/C15H20O6/c1-8(16)9-7-12-11(14-20-4-5-21-14)6-10(9)13(17)15(12,18-2)19-3/h6,9-10,12,14H,4-5,7H2,1-3H3/t9-,10+,12+/m1/s1
InChIKeyYOQZUJNIZOYWKP-SCVCMEIPSA-N
MW296.32 g/mol
LogP0.70
Rot. Bonds4

About (1S,4S,7S)-7-acetyl-5-(1,3-dioxolan-2-yl)-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one

(1S,4S,7S)-7-acetyl-5-(1,3-dioxolan-2-yl)-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one (PubChem CID 10494147) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is (1S,4S,7S)-7-acetyl-5-(1,3-dioxolan-2-yl)-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one.

Molecular Properties

Compound Name(1S,4S,7S)-7-acetyl-5-(1,3-dioxolan-2-yl)-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one
PubChem CID10494147
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name(1S,4S,7S)-7-acetyl-5-(1,3-dioxolan-2-yl)-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one
SMILESCOC1(OC)C(=O)[C@H]2C=C(C3OCCO3)[C@@H]1C[C@@H]2C(C)=O
InChIInChI=1S/C15H20O6/c1-8(16)9-7-12-11(14-20-4-5-21-14)6-10(9)13(17)15(12,18-2)19-3/h6,9-10,12,14H,4-5,7H2,1-3H3/t9-,10+,12+/m1/s1
InChIKeyYOQZUJNIZOYWKP-SCVCMEIPSA-N
XLogP0.70
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

Methyl 3-methoxy-10-methyl-2-oxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-9-carboxylate
CID 100982225
methyl (1R,2S,4S)-6-bromo-5-(1,3-dioxolan-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 101196029
(1R,3R,6R,7R,10R)-1,3-dimethoxy-8,10-dimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 10490111
methyl (1S,2S,4S)-5-(1,3-dioxolan-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 10519159
(1R,3R,6R,7R)-1,3-dimethoxy-8-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 10561084
methyl (1S,2S,4S)-5-(1,3-dioxolan-2-yl)-8,8-dimethoxy-2-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 10687569
(1S,4S,7S)-7-acetyl-6-bromo-5-(1,3-dioxolan-2-yl)-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one
CID 10915754
(1S,3R,6R,7S,10R)-3-methoxy-9,10-dimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 11009132
(1S,3R,6R,7R,10R)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-10-ethenyl-3-methoxy-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 11088495
(1R,2S,6R,7S)-10-(5,5-dimethyl-1,3-dioxan-2-yl)-9,9-dimethoxytricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
CID 11099700
(1R,3R,6R,7R,10S)-8-(5,5-dimethyl-1,3-dioxan-2-yl)-10-ethenyl-3-methoxy-6-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 11508266
methyl (1S,2S,4S)-6-bromo-5-(1,3-dioxolan-2-yl)-8,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 11760971

Frequently Asked Questions

What is the IUPAC name of (1S,4S,7S)-7-acetyl-5-(1,3-dioxolan-2-yl)-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one?
The IUPAC name of (1S,4S,7S)-7-acetyl-5-(1,3-dioxolan-2-yl)-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one (CID 10494147) is (1S,4S,7S)-7-acetyl-5-(1,3-dioxolan-2-yl)-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one.
What is the SMILES notation for (1S,4S,7S)-7-acetyl-5-(1,3-dioxolan-2-yl)-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one?
The canonical SMILES for (1S,4S,7S)-7-acetyl-5-(1,3-dioxolan-2-yl)-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one is COC1(OC)C(=O)[C@H]2C=C(C3OCCO3)[C@@H]1C[C@@H]2C(C)=O.
What is the InChIKey of (1S,4S,7S)-7-acetyl-5-(1,3-dioxolan-2-yl)-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one?
The InChIKey is YOQZUJNIZOYWKP-SCVCMEIPSA-N. The full InChI is InChI=1S/C15H20O6/c1-8(16)9-7-12-11(14-20-4-5-21-14)6-10(9)13(17)15(12,18-2)19-3/h6,9-10,12,14H,4-5,7H2,1-3H3/t9-,10+,12+/m1/s1.
What are the key properties of (1S,4S,7S)-7-acetyl-5-(1,3-dioxolan-2-yl)-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one?
(1S,4S,7S)-7-acetyl-5-(1,3-dioxolan-2-yl)-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one has a molecular weight of 296.32 g/mol, XLogP of 0.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,7S)-7-acetyl-5-(1,3-dioxolan-2-yl)-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one is sourced from PubChem (CID 10494147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).