[(2R,3R,4S,5R,6S)-6-[[(1S,4aS,5R,6S,7S,7aR)-5,6-diacetyloxy-4a,7-dihydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

C27H36O17 — CID 10627810

About [(2R,3R,4S,5R,6S)-6-[[(1S,4aS,5R,6S,7S,7aR)-5,6-diacetyloxy-4a,7-dihydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-6-[[(1S,4aS,5R,6S,7S,7aR)-5,6-diacetyloxy-4a,7-dihydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (PubChem CID 10627810) has the molecular formula C27H36O17 and a molecular weight of 632.57 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-6-[[(1S,4aS,5R,6S,7S,7aR)-5,6-diacetyloxy-4a,7-dihydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-6-[[(1S,4aS,5R,6S,7S,7aR)-5,6-diacetyloxy-4a,7-dihydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
• PubChem CID: 10627810
• Molecular Formula: C27H36O17
• Molecular Weight: 632.57 g/mol
• Exact Mass: 632.20
• IUPAC Name: [(2R,3R,4S,5R,6S)-6-[[(1S,4aS,5R,6S,7S,7aR)-5,6-diacetyloxy-4a,7-dihydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@]3(O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@](C)(O)[C@@H]23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C27H36O17/c1-11(28)37-10-17-18(38-12(2)29)19(39-13(3)30)20(40-14(4)31)24(43-17)44-25-21-26(7,34)22(41-15(5)32)23(42-16(6)33)27(21,35)8-9-36-25/h8-9,17-25,34-35H,10H2,1-7H3/t17-,18-,19+,20-,21-,22+,23-,24+,25+,26+,27+/m1/s1
• InChIKey: BEYCLQSEKKYTRO-RRBOIPBESA-N
• XLogP: -1.07
• TPSA: 225.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.57
LogP ≤ 5	-1.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3R,4S,5R,6S)-6-[[(1S,4aS,5R,6S,7S,7aR)-5,6-diacetyloxy-4a,7-dihydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (CID 10627810) is [(2R,3R,4S,5R,6S)-6-[[(1S,4aS,5R,6S,7S,7aR)-5,6-diacetyloxy-4a,7-dihydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3R,4S,5R,6S)-6-[[(1S,4aS,5R,6S,7S,7aR)-5,6-diacetyloxy-4a,7-dihydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@]3(O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@](C)(O)[C@@H]23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

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

The InChIKey is BEYCLQSEKKYTRO-RRBOIPBESA-N. The full InChI is InChI=1S/C27H36O17/c1-11(28)37-10-17-18(38-12(2)29)19(39-13(3)30)20(40-14(4)31)24(43-17)44-25-21-26(7,34)22(41-15(5)32)23(42-16(6)33)27(21,35)8-9-36-25/h8-9,17-25,34-35H,10H2,1-7H3/t17-,18-,19+,20-,21-,22+,23-,24+,25+,26+,27+/m1/s1.

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

[(2R,3R,4S,5R,6S)-6-[[(1S,4aS,5R,6S,7S,7aR)-5,6-diacetyloxy-4a,7-dihydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 632.57 g/mol, XLogP of -1.07, 9 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-6-[[(1S,4aS,5R,6S,7S,7aR)-5,6-diacetyloxy-4a,7-dihydroxy-7-methyl-1,5,6,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 10627810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).