(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

C20H26O5 — CID 162849453

IUPAC(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
SMILESC=C1C[C@]2(C(=O)O)C[C@H]1CC[C@@]2(C)[C@H]1CCC[C@@]2(C)C(=O)OC(=O)[C@@H]12
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)/t12-,13+,14-,18-,19+,20-/m1/s1
InChIKeyDNDDGKFGWMYCIM-CMKQGYTDSA-N
MW346.42 g/mol
LogP3.33
Rot. Bonds2

About (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

(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 (PubChem CID 162849453) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162849453
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name(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
SMILESC=C1C[C@]2(C(=O)O)C[C@H]1CC[C@@]2(C)[C@H]1CCC[C@@]2(C)C(=O)OC(=O)[C@@H]12
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)/t12-,13+,14-,18-,19+,20-/m1/s1
InChIKeyDNDDGKFGWMYCIM-CMKQGYTDSA-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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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1C[C@]2(C(=O)O)C[C@H]1CC[C@@]2(C)[C@H]1CCC[C@@]2(C)C(=O)OC(=O)[C@@H]12.
What is the InChIKey of (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?
The InChIKey is DNDDGKFGWMYCIM-CMKQGYTDSA-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)/t12-,13+,14-,18-,19+,20-/m1/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 162849453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).