2-[(1'R,2'S,3'R,6'S,7'R)-spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-yl]oxycarbonylbenzoic acid

C20H18O6 — CID 125035343

IUPAC2-[(1'R,2'S,3'R,6'S,7'R)-spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-yl]oxycarbonylbenzoic acid
SMILESO=C(O)c1ccccc1C(=O)O[C@@H]1C=C[C@H]2[C@H]1[C@H]1C=C[C@H]2C12OCCO2
InChIInChI=1S/C20H18O6/c21-18(22)11-3-1-2-4-12(11)19(23)26-16-8-5-13-14-6-7-15(17(13)16)20(14)24-9-10-25-20/h1-8,13-17H,9-10H2,(H,21,22)/t13-,14-,15-,16-,17+/m1/s1
InChIKeyPAMWCEZKTZZXGF-HHARLNAUSA-N
MW354.36 g/mol
LogP2.27
Rot. Bonds3

About 2-[(1'R,2'S,3'R,6'S,7'R)-spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-yl]oxycarbonylbenzoic acid

2-[(1'R,2'S,3'R,6'S,7'R)-spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-yl]oxycarbonylbenzoic acid (PubChem CID 125035343) has the molecular formula C20H18O6 and a molecular weight of 354.36 g/mol. Its IUPAC name is 2-[(1'R,2'S,3'R,6'S,7'R)-spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-yl]oxycarbonylbenzoic acid.

Molecular Properties

Compound Name2-[(1'R,2'S,3'R,6'S,7'R)-spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-yl]oxycarbonylbenzoic acid
PubChem CID125035343
Molecular FormulaC20H18O6
Molecular Weight354.36 g/mol
Exact Mass354.11
IUPAC Name2-[(1'R,2'S,3'R,6'S,7'R)-spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-yl]oxycarbonylbenzoic acid
SMILESO=C(O)c1ccccc1C(=O)O[C@@H]1C=C[C@H]2[C@H]1[C@H]1C=C[C@H]2C12OCCO2
InChIInChI=1S/C20H18O6/c21-18(22)11-3-1-2-4-12(11)19(23)26-16-8-5-13-14-6-7-15(17(13)16)20(14)24-9-10-25-20/h1-8,13-17H,9-10H2,(H,21,22)/t13-,14-,15-,16-,17+/m1/s1
InChIKeyPAMWCEZKTZZXGF-HHARLNAUSA-N
XLogP2.27
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(1'R,2'S,3'R,6'S,7'R)-spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-yl]oxycarbonylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1'R,2'S,3'R,6'S,7'R)-spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-yl]oxycarbonylbenzoic acid?
The IUPAC name of 2-[(1'R,2'S,3'R,6'S,7'R)-spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-yl]oxycarbonylbenzoic acid (CID 125035343) is 2-[(1'R,2'S,3'R,6'S,7'R)-spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-yl]oxycarbonylbenzoic acid.
What is the SMILES notation for 2-[(1'R,2'S,3'R,6'S,7'R)-spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-yl]oxycarbonylbenzoic acid?
The canonical SMILES for 2-[(1'R,2'S,3'R,6'S,7'R)-spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-yl]oxycarbonylbenzoic acid is O=C(O)c1ccccc1C(=O)O[C@@H]1C=C[C@H]2[C@H]1[C@H]1C=C[C@H]2C12OCCO2.
What is the InChIKey of 2-[(1'R,2'S,3'R,6'S,7'R)-spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-yl]oxycarbonylbenzoic acid?
The InChIKey is PAMWCEZKTZZXGF-HHARLNAUSA-N. The full InChI is InChI=1S/C20H18O6/c21-18(22)11-3-1-2-4-12(11)19(23)26-16-8-5-13-14-6-7-15(17(13)16)20(14)24-9-10-25-20/h1-8,13-17H,9-10H2,(H,21,22)/t13-,14-,15-,16-,17+/m1/s1.
What are the key properties of 2-[(1'R,2'S,3'R,6'S,7'R)-spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-yl]oxycarbonylbenzoic acid?
2-[(1'R,2'S,3'R,6'S,7'R)-spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-yl]oxycarbonylbenzoic acid has a molecular weight of 354.36 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1'R,2'S,3'R,6'S,7'R)-spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-yl]oxycarbonylbenzoic acid is sourced from PubChem (CID 125035343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).