[(1S,4aS,5R,7S,7aS)-7-acetyloxy-1-[3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a-hydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-5-yl] acetate

C23H32O14 — CID 163027042

About [(1S,4aS,5R,7S,7aS)-7-acetyloxy-1-[3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a-hydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-5-yl] acetate

[(1S,4aS,5R,7S,7aS)-7-acetyloxy-1-[3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a-hydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-5-yl] acetate (PubChem CID 163027042) has the molecular formula C23H32O14 and a molecular weight of 532.50 g/mol. Its IUPAC name is [(1S,4aS,5R,7S,7aS)-7-acetyloxy-1-[3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a-hydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-5-yl] acetate.

Molecular Properties

• Compound Name: [(1S,4aS,5R,7S,7aS)-7-acetyloxy-1-[3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a-hydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-5-yl] acetate
• PubChem CID: 163027042
• Molecular Formula: C23H32O14
• Molecular Weight: 532.50 g/mol
• Exact Mass: 532.18
• IUPAC Name: [(1S,4aS,5R,7S,7aS)-7-acetyloxy-1-[3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a-hydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-5-yl] acetate
• SMILES: CC(=O)OC1C(O[C@@H]2OC=C[C@@]3(O)[C@H](OC(C)=O)C[C@](C)(OC(C)=O)[C@@H]23)OC(CO)C(O)C1OC(C)=O
• InChI: InChI=1S/C23H32O14/c1-10(25)32-15-8-22(5,37-13(4)28)19-21(31-7-6-23(15,19)30)36-20-18(34-12(3)27)17(33-11(2)26)16(29)14(9-24)35-20/h6-7,14-21,24,29-30H,8-9H2,1-5H3/t14?,15-,16?,17?,18?,19-,20?,21+,22+,23-/m1/s1
• InChIKey: BFMGZCVIYFGKLI-UHEDNROJSA-N
• XLogP: -1.18
• TPSA: 193.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.50
LogP ≤ 5	-1.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,4aS,5R,7S,7aS)-7-acetyloxy-1-[3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a-hydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-5-yl] acetate?

The IUPAC name of [(1S,4aS,5R,7S,7aS)-7-acetyloxy-1-[3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a-hydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-5-yl] acetate (CID 163027042) is [(1S,4aS,5R,7S,7aS)-7-acetyloxy-1-[3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a-hydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-5-yl] acetate.

What is the SMILES notation for [(1S,4aS,5R,7S,7aS)-7-acetyloxy-1-[3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a-hydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-5-yl] acetate?

The canonical SMILES for [(1S,4aS,5R,7S,7aS)-7-acetyloxy-1-[3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a-hydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-5-yl] acetate is CC(=O)OC1C(O[C@@H]2OC=C[C@@]3(O)[C@H](OC(C)=O)C[C@](C)(OC(C)=O)[C@@H]23)OC(CO)C(O)C1OC(C)=O.

What is the InChIKey of [(1S,4aS,5R,7S,7aS)-7-acetyloxy-1-[3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a-hydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-5-yl] acetate?

The InChIKey is BFMGZCVIYFGKLI-UHEDNROJSA-N. The full InChI is InChI=1S/C23H32O14/c1-10(25)32-15-8-22(5,37-13(4)28)19-21(31-7-6-23(15,19)30)36-20-18(34-12(3)27)17(33-11(2)26)16(29)14(9-24)35-20/h6-7,14-21,24,29-30H,8-9H2,1-5H3/t14?,15-,16?,17?,18?,19-,20?,21+,22+,23-/m1/s1.

What are the key properties of [(1S,4aS,5R,7S,7aS)-7-acetyloxy-1-[3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a-hydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-5-yl] acetate?

[(1S,4aS,5R,7S,7aS)-7-acetyloxy-1-[3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a-hydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-5-yl] acetate has a molecular weight of 532.50 g/mol, XLogP of -1.18, 7 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4aS,5R,7S,7aS)-7-acetyloxy-1-[3,4-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a-hydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-5-yl] acetate is sourced from PubChem (CID 163027042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).