2-[(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl]oxycarbonylbenzoic acid

C20H24O9 — CID 101131696

About 2-[(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl]oxycarbonylbenzoic acid

2-[(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl]oxycarbonylbenzoic acid (PubChem CID 101131696) has the molecular formula C20H24O9 and a molecular weight of 408.40 g/mol. Its IUPAC name is 2-[(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl]oxycarbonylbenzoic acid.

Molecular Properties

• Compound Name: 2-[(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl]oxycarbonylbenzoic acid
• PubChem CID: 101131696
• Molecular Formula: C20H24O9
• Molecular Weight: 408.40 g/mol
• Exact Mass: 408.14
• IUPAC Name: 2-[(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl]oxycarbonylbenzoic acid
• SMILES: CC1(C)O[C@@H]2[C@@H](CO[C@]3(COC(C)(C)O3)[C@H]2OC(=O)c2ccccc2C(=O)O)O1
• InChI: InChI=1S/C20H24O9/c1-18(2)25-10-20(29-18)15(14-13(9-24-20)27-19(3,4)28-14)26-17(23)12-8-6-5-7-11(12)16(21)22/h5-8,13-15H,9-10H2,1-4H3,(H,21,22)/t13-,14-,15+,20+/m1/s1
• InChIKey: ZGFJMKIXNDFUGH-ZOZBEKFXSA-N
• XLogP: 1.94
• TPSA: 109.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.40
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl]oxycarbonylbenzoic acid?

The IUPAC name of 2-[(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl]oxycarbonylbenzoic acid (CID 101131696) is 2-[(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl]oxycarbonylbenzoic acid.

What is the SMILES notation for 2-[(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl]oxycarbonylbenzoic acid?

The canonical SMILES for 2-[(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl]oxycarbonylbenzoic acid is CC1(C)O[C@@H]2[C@@H](CO[C@]3(COC(C)(C)O3)[C@H]2OC(=O)c2ccccc2C(=O)O)O1.

What is the InChIKey of 2-[(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl]oxycarbonylbenzoic acid?

The InChIKey is ZGFJMKIXNDFUGH-ZOZBEKFXSA-N. The full InChI is InChI=1S/C20H24O9/c1-18(2)25-10-20(29-18)15(14-13(9-24-20)27-19(3,4)28-14)26-17(23)12-8-6-5-7-11(12)16(21)22/h5-8,13-15H,9-10H2,1-4H3,(H,21,22)/t13-,14-,15+,20+/m1/s1.

What are the key properties of 2-[(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl]oxycarbonylbenzoic acid?

2-[(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl]oxycarbonylbenzoic acid has a molecular weight of 408.40 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-yl]oxycarbonylbenzoic acid is sourced from PubChem (CID 101131696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).