2-(7a-methyl-1,3-dioxo-4,5,6,7-tetrahydro-3aH-2-benzofuran-4-yl)-2-methyl-6-methylidenebicyclo[3.2.1]octane-1-carboxylic acid

C20H26O5 — CID 162849452

IUPAC2-(7a-methyl-1,3-dioxo-4,5,6,7-tetrahydro-3aH-2-benzofuran-4-yl)-2-methyl-6-methylidenebicyclo[3.2.1]octane-1-carboxylic acid
SMILESC=C1CC2(C(=O)O)CC1CCC2(C)C1CCCC2(C)C(=O)OC(=O)C12
InChIInChI=1S/C20H26O5/c1-11-9-20(16(22)23)10-12(11)6-8-19(20,3)13-5-4-7-18(2)14(13)15(21)25-17(18)24/h12-14H,1,4-10H2,2-3H3,(H,22,23)
InChIKeyDNDDGKFGWMYCIM-UHFFFAOYSA-N
MW346.42 g/mol
LogP3.33
Rot. Bonds2

About 2-(7a-methyl-1,3-dioxo-4,5,6,7-tetrahydro-3aH-2-benzofuran-4-yl)-2-methyl-6-methylidenebicyclo[3.2.1]octane-1-carboxylic acid

2-(7a-methyl-1,3-dioxo-4,5,6,7-tetrahydro-3aH-2-benzofuran-4-yl)-2-methyl-6-methylidenebicyclo[3.2.1]octane-1-carboxylic acid (PubChem CID 162849452) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is 2-(7a-methyl-1,3-dioxo-4,5,6,7-tetrahydro-3aH-2-benzofuran-4-yl)-2-methyl-6-methylidenebicyclo[3.2.1]octane-1-carboxylic acid.

Molecular Properties

Compound Name2-(7a-methyl-1,3-dioxo-4,5,6,7-tetrahydro-3aH-2-benzofuran-4-yl)-2-methyl-6-methylidenebicyclo[3.2.1]octane-1-carboxylic acid
PubChem CID162849452
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name2-(7a-methyl-1,3-dioxo-4,5,6,7-tetrahydro-3aH-2-benzofuran-4-yl)-2-methyl-6-methylidenebicyclo[3.2.1]octane-1-carboxylic acid
SMILESC=C1CC2(C(=O)O)CC1CCC2(C)C1CCCC2(C)C(=O)OC(=O)C12
InChIInChI=1S/C20H26O5/c1-11-9-20(16(22)23)10-12(11)6-8-19(20,3)13-5-4-7-18(2)14(13)15(21)25-17(18)24/h12-14H,1,4-10H2,2-3H3,(H,22,23)
InChIKeyDNDDGKFGWMYCIM-UHFFFAOYSA-N
XLogP3.33
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,5R)-2-[(3aS,4S,7aR)-7a-methyl-1,3-dioxo-4,5,6,7-tetrahydro-3aH-2-benzofuran-4-yl]-2-methyl-6-methylidenebicyclo[3.2.1]octane-1-carboxylic acid
CID 162849453
4,7a-dimethyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione
CID 87700453
12-hydroxy-13-methyl-4-methylidene-15-oxapentacyclo[7.7.1.12,5.02,8.013,17]octadecane-14,16-dione
CID 163044494
(1S,2S,8S,11R,12R)-2,12-dimethyl-6-methylidene-16-oxapentacyclo[10.3.2.15,8.01,11.02,8]octadecan-17-one
CID 102117176
(1R,2R,5R,8R,9S,10R,11S)-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
CID 25244370
(1S,4S,5R,9S,10R,13R)-4,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 102312223
7-hydroxy-8-methyl-15-methylidene-9-oxo-10-oxapentacyclo[12.2.1.01,11.03,8.04,11]heptadec-5-ene-2-carboxylic acid
CID 123901079
6-oxobicyclo[3.2.1]octane-1-carboxylic acid
CID 12504898
1,13-dimethyl-6-methylidene-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecane-9,12-dione
CID 586521
12-methyl-6-methylidene-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-13-one
CID 85366146
(1S,4R,9R,10R,13R)-5,5-bis(hydroxymethyl)-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-3-one
CID 38345988
(1R,2S,3S,4R,8S,9S,12R)-2-formyl-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-4-carboxylic acid
CID 5459783

Frequently Asked Questions

What is the IUPAC name of 2-(7a-methyl-1,3-dioxo-4,5,6,7-tetrahydro-3aH-2-benzofuran-4-yl)-2-methyl-6-methylidenebicyclo[3.2.1]octane-1-carboxylic acid?
The IUPAC name of 2-(7a-methyl-1,3-dioxo-4,5,6,7-tetrahydro-3aH-2-benzofuran-4-yl)-2-methyl-6-methylidenebicyclo[3.2.1]octane-1-carboxylic acid (CID 162849452) is 2-(7a-methyl-1,3-dioxo-4,5,6,7-tetrahydro-3aH-2-benzofuran-4-yl)-2-methyl-6-methylidenebicyclo[3.2.1]octane-1-carboxylic acid.
What is the SMILES notation for 2-(7a-methyl-1,3-dioxo-4,5,6,7-tetrahydro-3aH-2-benzofuran-4-yl)-2-methyl-6-methylidenebicyclo[3.2.1]octane-1-carboxylic acid?
The canonical SMILES for 2-(7a-methyl-1,3-dioxo-4,5,6,7-tetrahydro-3aH-2-benzofuran-4-yl)-2-methyl-6-methylidenebicyclo[3.2.1]octane-1-carboxylic acid is C=C1CC2(C(=O)O)CC1CCC2(C)C1CCCC2(C)C(=O)OC(=O)C12.
What is the InChIKey of 2-(7a-methyl-1,3-dioxo-4,5,6,7-tetrahydro-3aH-2-benzofuran-4-yl)-2-methyl-6-methylidenebicyclo[3.2.1]octane-1-carboxylic acid?
The InChIKey is DNDDGKFGWMYCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O5/c1-11-9-20(16(22)23)10-12(11)6-8-19(20,3)13-5-4-7-18(2)14(13)15(21)25-17(18)24/h12-14H,1,4-10H2,2-3H3,(H,22,23).
What are the key properties of 2-(7a-methyl-1,3-dioxo-4,5,6,7-tetrahydro-3aH-2-benzofuran-4-yl)-2-methyl-6-methylidenebicyclo[3.2.1]octane-1-carboxylic acid?
2-(7a-methyl-1,3-dioxo-4,5,6,7-tetrahydro-3aH-2-benzofuran-4-yl)-2-methyl-6-methylidenebicyclo[3.2.1]octane-1-carboxylic acid has a molecular weight of 346.42 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7a-methyl-1,3-dioxo-4,5,6,7-tetrahydro-3aH-2-benzofuran-4-yl)-2-methyl-6-methylidenebicyclo[3.2.1]octane-1-carboxylic acid is sourced from PubChem (CID 162849452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).