(1'R,4'aR,9'S,9'aR)-1'-methyl-3'-oxospiro[1,3-dioxolane-2,6'-1,3a,4,4a,5,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran]-9'-carboxylic acid

C16H22O6 — CID 59705345

IUPAC(1'R,4'aR,9'S,9'aR)-1'-methyl-3'-oxospiro[1,3-dioxolane-2,6'-1,3a,4,4a,5,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran]-9'-carboxylic acid
SMILESC[C@H]1OC(=O)C2C[C@@H]3CC4(CCC3[C@H](C(=O)O)[C@@H]21)OCCO4
InChIInChI=1S/C16H22O6/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/h8-13H,2-7H2,1H3,(H,17,18)/t8-,9-,10?,11?,12-,13+/m1/s1
InChIKeyARRAXCRPHLPBNL-CUMFIZTBSA-N
MW310.35 g/mol
LogP1.43
Rot. Bonds1

About (1'R,4'aR,9'S,9'aR)-1'-methyl-3'-oxospiro[1,3-dioxolane-2,6'-1,3a,4,4a,5,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran]-9'-carboxylic acid

(1'R,4'aR,9'S,9'aR)-1'-methyl-3'-oxospiro[1,3-dioxolane-2,6'-1,3a,4,4a,5,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran]-9'-carboxylic acid (PubChem CID 59705345) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is (1'R,4'aR,9'S,9'aR)-1'-methyl-3'-oxospiro[1,3-dioxolane-2,6'-1,3a,4,4a,5,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran]-9'-carboxylic acid.

Molecular Properties

Compound Name(1'R,4'aR,9'S,9'aR)-1'-methyl-3'-oxospiro[1,3-dioxolane-2,6'-1,3a,4,4a,5,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran]-9'-carboxylic acid
PubChem CID59705345
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Name(1'R,4'aR,9'S,9'aR)-1'-methyl-3'-oxospiro[1,3-dioxolane-2,6'-1,3a,4,4a,5,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran]-9'-carboxylic acid
SMILESC[C@H]1OC(=O)C2C[C@@H]3CC4(CCC3[C@H](C(=O)O)[C@@H]21)OCCO4
InChIInChI=1S/C16H22O6/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/h8-13H,2-7H2,1H3,(H,17,18)/t8-,9-,10?,11?,12-,13+/m1/s1
InChIKeyARRAXCRPHLPBNL-CUMFIZTBSA-N
XLogP1.43
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1'R,4'aR,9'S,9'aR)-1'-methyl-3'-oxospiro[1,3-dioxolane-2,6'-1,3a,4,4a,5,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran]-9'-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'R,4'aR,9'S,9'aR)-1'-methyl-3'-oxospiro[1,3-dioxolane-2,6'-1,3a,4,4a,5,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran]-9'-carboxylic acid?
The IUPAC name of (1'R,4'aR,9'S,9'aR)-1'-methyl-3'-oxospiro[1,3-dioxolane-2,6'-1,3a,4,4a,5,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran]-9'-carboxylic acid (CID 59705345) is (1'R,4'aR,9'S,9'aR)-1'-methyl-3'-oxospiro[1,3-dioxolane-2,6'-1,3a,4,4a,5,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran]-9'-carboxylic acid.
What is the SMILES notation for (1'R,4'aR,9'S,9'aR)-1'-methyl-3'-oxospiro[1,3-dioxolane-2,6'-1,3a,4,4a,5,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran]-9'-carboxylic acid?
The canonical SMILES for (1'R,4'aR,9'S,9'aR)-1'-methyl-3'-oxospiro[1,3-dioxolane-2,6'-1,3a,4,4a,5,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran]-9'-carboxylic acid is C[C@H]1OC(=O)C2C[C@@H]3CC4(CCC3[C@H](C(=O)O)[C@@H]21)OCCO4.
What is the InChIKey of (1'R,4'aR,9'S,9'aR)-1'-methyl-3'-oxospiro[1,3-dioxolane-2,6'-1,3a,4,4a,5,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran]-9'-carboxylic acid?
The InChIKey is ARRAXCRPHLPBNL-CUMFIZTBSA-N. The full InChI is InChI=1S/C16H22O6/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/h8-13H,2-7H2,1H3,(H,17,18)/t8-,9-,10?,11?,12-,13+/m1/s1.
What are the key properties of (1'R,4'aR,9'S,9'aR)-1'-methyl-3'-oxospiro[1,3-dioxolane-2,6'-1,3a,4,4a,5,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran]-9'-carboxylic acid?
(1'R,4'aR,9'S,9'aR)-1'-methyl-3'-oxospiro[1,3-dioxolane-2,6'-1,3a,4,4a,5,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran]-9'-carboxylic acid has a molecular weight of 310.35 g/mol, XLogP of 1.43, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,4'aR,9'S,9'aR)-1'-methyl-3'-oxospiro[1,3-dioxolane-2,6'-1,3a,4,4a,5,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran]-9'-carboxylic acid is sourced from PubChem (CID 59705345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).