methyl (1S,4aR,6S,7R,7aS)-4a,7-dihydroxy-7-methyl-6-[(Z)-3-phenylprop-2-enoyl]oxy-1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

C34H40O17 — CID 163189769

About methyl (1S,4aR,6S,7R,7aS)-4a,7-dihydroxy-7-methyl-6-[(Z)-3-phenylprop-2-enoyl]oxy-1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

methyl (1S,4aR,6S,7R,7aS)-4a,7-dihydroxy-7-methyl-6-[(Z)-3-phenylprop-2-enoyl]oxy-1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (PubChem CID 163189769) has the molecular formula C34H40O17 and a molecular weight of 720.68 g/mol. Its IUPAC name is methyl (1S,4aR,6S,7R,7aS)-4a,7-dihydroxy-7-methyl-6-[(Z)-3-phenylprop-2-enoyl]oxy-1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,4aR,6S,7R,7aS)-4a,7-dihydroxy-7-methyl-6-[(Z)-3-phenylprop-2-enoyl]oxy-1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
• PubChem CID: 163189769
• Molecular Formula: C34H40O17
• Molecular Weight: 720.68 g/mol
• Exact Mass: 720.23
• IUPAC Name: methyl (1S,4aR,6S,7R,7aS)-4a,7-dihydroxy-7-methyl-6-[(Z)-3-phenylprop-2-enoyl]oxy-1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
• SMILES: COC(=O)C1=CO[C@@H](O[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C\c3ccccc3)C[C@]12O
• InChI: InChI=1S/C34H40O17/c1-17(35)44-16-23-26(46-18(2)36)27(47-19(3)37)28(48-20(4)38)31(49-23)51-32-29-33(5,41)24(14-34(29,42)22(15-45-32)30(40)43-6)50-25(39)13-12-21-10-8-7-9-11-21/h7-13,15,23-24,26-29,31-32,41-42H,14,16H2,1-6H3/b13-12-/t23-,24+,26-,27+,28-,29-,31-,32+,33+,34+/m1/s1
• InChIKey: HKVVAFTVFHYNTQ-KMHZQBPFSA-N
• XLogP: 0.63
• TPSA: 225.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.68
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4aR,6S,7R,7aS)-4a,7-dihydroxy-7-methyl-6-[(Z)-3-phenylprop-2-enoyl]oxy-1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?

The IUPAC name of methyl (1S,4aR,6S,7R,7aS)-4a,7-dihydroxy-7-methyl-6-[(Z)-3-phenylprop-2-enoyl]oxy-1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (CID 163189769) is methyl (1S,4aR,6S,7R,7aS)-4a,7-dihydroxy-7-methyl-6-[(Z)-3-phenylprop-2-enoyl]oxy-1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.

What is the SMILES notation for methyl (1S,4aR,6S,7R,7aS)-4a,7-dihydroxy-7-methyl-6-[(Z)-3-phenylprop-2-enoyl]oxy-1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?

The canonical SMILES for methyl (1S,4aR,6S,7R,7aS)-4a,7-dihydroxy-7-methyl-6-[(Z)-3-phenylprop-2-enoyl]oxy-1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is COC(=O)C1=CO[C@@H](O[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C\c3ccccc3)C[C@]12O.

What is the InChIKey of methyl (1S,4aR,6S,7R,7aS)-4a,7-dihydroxy-7-methyl-6-[(Z)-3-phenylprop-2-enoyl]oxy-1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?

The InChIKey is HKVVAFTVFHYNTQ-KMHZQBPFSA-N. The full InChI is InChI=1S/C34H40O17/c1-17(35)44-16-23-26(46-18(2)36)27(47-19(3)37)28(48-20(4)38)31(49-23)51-32-29-33(5,41)24(14-34(29,42)22(15-45-32)30(40)43-6)50-25(39)13-12-21-10-8-7-9-11-21/h7-13,15,23-24,26-29,31-32,41-42H,14,16H2,1-6H3/b13-12-/t23-,24+,26-,27+,28-,29-,31-,32+,33+,34+/m1/s1.

What are the key properties of methyl (1S,4aR,6S,7R,7aS)-4a,7-dihydroxy-7-methyl-6-[(Z)-3-phenylprop-2-enoyl]oxy-1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?

methyl (1S,4aR,6S,7R,7aS)-4a,7-dihydroxy-7-methyl-6-[(Z)-3-phenylprop-2-enoyl]oxy-1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate has a molecular weight of 720.68 g/mol, XLogP of 0.63, 11 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,4aR,6S,7R,7aS)-4a,7-dihydroxy-7-methyl-6-[(Z)-3-phenylprop-2-enoyl]oxy-1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 163189769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).