methyl (E)-5-[(3aR,4S,6S,7S,7aR)-7-acetyloxy-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]pent-3-enoate

C21H32O9 — CID 162773787

IUPACmethyl (E)-5-[(3aR,4S,6S,7S,7aR)-7-acetyloxy-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]pent-3-enoate
SMILESCOC(=O)C/C=C/C[C@@H]1O[C@@H](C2COC(C)(C)O2)[C@H]2OC(C)(C)O[C@H]2[C@H]1OC(C)=O
InChIInChI=1S/C21H32O9/c1-12(22)26-16-13(9-7-8-10-15(23)24-6)27-17(14-11-25-20(2,3)28-14)19-18(16)29-21(4,5)30-19/h7-8,13-14,16-19H,9-11H2,1-6H3/b8-7+/t13-,14?,16-,17-,18-,19+/m0/s1
InChIKeyCECLOGNGQZQRJY-UJWVLDFDSA-N
MW428.48 g/mol
LogP1.87
Rot. Bonds6

About methyl (E)-5-[(3aR,4S,6S,7S,7aR)-7-acetyloxy-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]pent-3-enoate

methyl (E)-5-[(3aR,4S,6S,7S,7aR)-7-acetyloxy-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]pent-3-enoate (PubChem CID 162773787) has the molecular formula C21H32O9 and a molecular weight of 428.48 g/mol. Its IUPAC name is methyl (E)-5-[(3aR,4S,6S,7S,7aR)-7-acetyloxy-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]pent-3-enoate.

Molecular Properties

Compound Namemethyl (E)-5-[(3aR,4S,6S,7S,7aR)-7-acetyloxy-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]pent-3-enoate
PubChem CID162773787
Molecular FormulaC21H32O9
Molecular Weight428.48 g/mol
Exact Mass428.20
IUPAC Namemethyl (E)-5-[(3aR,4S,6S,7S,7aR)-7-acetyloxy-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]pent-3-enoate
SMILESCOC(=O)C/C=C/C[C@@H]1O[C@@H](C2COC(C)(C)O2)[C@H]2OC(C)(C)O[C@H]2[C@H]1OC(C)=O
InChIInChI=1S/C21H32O9/c1-12(22)26-16-13(9-7-8-10-15(23)24-6)27-17(14-11-25-20(2,3)28-14)19-18(16)29-21(4,5)30-19/h7-8,13-14,16-19H,9-11H2,1-6H3/b8-7+/t13-,14?,16-,17-,18-,19+/m0/s1
InChIKeyCECLOGNGQZQRJY-UJWVLDFDSA-N
XLogP1.87
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (E)-5-[(3aR,4S,6S,7S,7aR)-7-acetyloxy-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]pent-3-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-[(3aR,4S,6S,7S,7aR)-7-acetyloxy-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]pent-3-enoate?
The IUPAC name of methyl (E)-5-[(3aR,4S,6S,7S,7aR)-7-acetyloxy-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]pent-3-enoate (CID 162773787) is methyl (E)-5-[(3aR,4S,6S,7S,7aR)-7-acetyloxy-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]pent-3-enoate.
What is the SMILES notation for methyl (E)-5-[(3aR,4S,6S,7S,7aR)-7-acetyloxy-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]pent-3-enoate?
The canonical SMILES for methyl (E)-5-[(3aR,4S,6S,7S,7aR)-7-acetyloxy-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]pent-3-enoate is COC(=O)C/C=C/C[C@@H]1O[C@@H](C2COC(C)(C)O2)[C@H]2OC(C)(C)O[C@H]2[C@H]1OC(C)=O.
What is the InChIKey of methyl (E)-5-[(3aR,4S,6S,7S,7aR)-7-acetyloxy-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]pent-3-enoate?
The InChIKey is CECLOGNGQZQRJY-UJWVLDFDSA-N. The full InChI is InChI=1S/C21H32O9/c1-12(22)26-16-13(9-7-8-10-15(23)24-6)27-17(14-11-25-20(2,3)28-14)19-18(16)29-21(4,5)30-19/h7-8,13-14,16-19H,9-11H2,1-6H3/b8-7+/t13-,14?,16-,17-,18-,19+/m0/s1.
What are the key properties of methyl (E)-5-[(3aR,4S,6S,7S,7aR)-7-acetyloxy-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]pent-3-enoate?
methyl (E)-5-[(3aR,4S,6S,7S,7aR)-7-acetyloxy-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]pent-3-enoate has a molecular weight of 428.48 g/mol, XLogP of 1.87, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-[(3aR,4S,6S,7S,7aR)-7-acetyloxy-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]pent-3-enoate is sourced from PubChem (CID 162773787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).