(1'R,3'aR,8'aS,9'aS)-1'-methyl-3'-oxospiro[1,3-dioxolane-2,6'-1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran]-9'-carboxylic acid

C16H20O6 — CID 59426481

IUPAC(1'R,3'aR,8'aS,9'aS)-1'-methyl-3'-oxospiro[1,3-dioxolane-2,6'-1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran]-9'-carboxylic acid
SMILESC[C@H]1OC(=O)[C@@H]2C=C3CC4(CC[C@H]3C(C(=O)O)[C@H]12)OCCO4
InChIInChI=1S/C16H20O6/c1-8-12-11(15(19)22-8)6-9-7-16(20-4-5-21-16)3-2-10(9)13(12)14(17)18/h6,8,10-13H,2-5,7H2,1H3,(H,17,18)/t8-,10-,11-,12-,13?/m1/s1
InChIKeyARJSBMNGADVTBW-FLBHPLMVSA-N
MW308.33 g/mol
LogP1.35
Rot. Bonds1

About (1'R,3'aR,8'aS,9'aS)-1'-methyl-3'-oxospiro[1,3-dioxolane-2,6'-1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran]-9'-carboxylic acid

(1'R,3'aR,8'aS,9'aS)-1'-methyl-3'-oxospiro[1,3-dioxolane-2,6'-1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran]-9'-carboxylic acid (PubChem CID 59426481) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is (1'R,3'aR,8'aS,9'aS)-1'-methyl-3'-oxospiro[1,3-dioxolane-2,6'-1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran]-9'-carboxylic acid.

Molecular Properties

Compound Name(1'R,3'aR,8'aS,9'aS)-1'-methyl-3'-oxospiro[1,3-dioxolane-2,6'-1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran]-9'-carboxylic acid
PubChem CID59426481
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Name(1'R,3'aR,8'aS,9'aS)-1'-methyl-3'-oxospiro[1,3-dioxolane-2,6'-1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran]-9'-carboxylic acid
SMILESC[C@H]1OC(=O)[C@@H]2C=C3CC4(CC[C@H]3C(C(=O)O)[C@H]12)OCCO4
InChIInChI=1S/C16H20O6/c1-8-12-11(15(19)22-8)6-9-7-16(20-4-5-21-16)3-2-10(9)13(12)14(17)18/h6,8,10-13H,2-5,7H2,1H3,(H,17,18)/t8-,10-,11-,12-,13?/m1/s1
InChIKeyARJSBMNGADVTBW-FLBHPLMVSA-N
XLogP1.35
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1'R,3'aR,8'aS,9'aS)-1'-methyl-3'-oxospiro[1,3-dioxolane-2,6'-1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran]-9'-carboxylic acid?
The IUPAC name of (1'R,3'aR,8'aS,9'aS)-1'-methyl-3'-oxospiro[1,3-dioxolane-2,6'-1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran]-9'-carboxylic acid (CID 59426481) is (1'R,3'aR,8'aS,9'aS)-1'-methyl-3'-oxospiro[1,3-dioxolane-2,6'-1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran]-9'-carboxylic acid.
What is the SMILES notation for (1'R,3'aR,8'aS,9'aS)-1'-methyl-3'-oxospiro[1,3-dioxolane-2,6'-1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran]-9'-carboxylic acid?
The canonical SMILES for (1'R,3'aR,8'aS,9'aS)-1'-methyl-3'-oxospiro[1,3-dioxolane-2,6'-1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran]-9'-carboxylic acid is C[C@H]1OC(=O)[C@@H]2C=C3CC4(CC[C@H]3C(C(=O)O)[C@H]12)OCCO4.
What is the InChIKey of (1'R,3'aR,8'aS,9'aS)-1'-methyl-3'-oxospiro[1,3-dioxolane-2,6'-1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran]-9'-carboxylic acid?
The InChIKey is ARJSBMNGADVTBW-FLBHPLMVSA-N. The full InChI is InChI=1S/C16H20O6/c1-8-12-11(15(19)22-8)6-9-7-16(20-4-5-21-16)3-2-10(9)13(12)14(17)18/h6,8,10-13H,2-5,7H2,1H3,(H,17,18)/t8-,10-,11-,12-,13?/m1/s1.
What are the key properties of (1'R,3'aR,8'aS,9'aS)-1'-methyl-3'-oxospiro[1,3-dioxolane-2,6'-1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran]-9'-carboxylic acid?
(1'R,3'aR,8'aS,9'aS)-1'-methyl-3'-oxospiro[1,3-dioxolane-2,6'-1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran]-9'-carboxylic acid has a molecular weight of 308.33 g/mol, XLogP of 1.35, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,3'aR,8'aS,9'aS)-1'-methyl-3'-oxospiro[1,3-dioxolane-2,6'-1,3a,5,7,8,8a,9,9a-octahydrobenzo[f][2]benzofuran]-9'-carboxylic acid is sourced from PubChem (CID 59426481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).