[(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

C25H32O13 — CID 162948804

About [(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

[(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 162948804) has the molecular formula C25H32O13 and a molecular weight of 540.52 g/mol. Its IUPAC name is [(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• PubChem CID: 162948804
• Molecular Formula: C25H32O13
• Molecular Weight: 540.52 g/mol
• Exact Mass: 540.18
• IUPAC Name: [(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• SMILES: COc1cc(/C=C\C(=O)O[C@@]2(C)C[C@@H](O)[C@]3(O)C=CO[C@@H](O[C@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]32)ccc1O
• InChI: InChI=1S/C25H32O13/c1-24(38-17(29)6-4-12-3-5-13(27)14(9-12)34-2)10-16(28)25(33)7-8-35-23(21(24)25)37-22-20(32)19(31)18(30)15(11-26)36-22/h3-9,15-16,18-23,26-28,30-33H,10-11H2,1-2H3/b6-4-/t15-,16+,18+,19-,20+,21+,22+,23-,24-,25+/m0/s1
• InChIKey: XEAHABRMMIVTAK-LTBLWUNOSA-N
• XLogP: -1.49
• TPSA: 204.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	540.52
LogP ≤ 5	-1.49
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The IUPAC name of [(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 162948804) is [(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

What is the SMILES notation for [(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The canonical SMILES for [(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is COc1cc(/C=C\C(=O)O[C@@]2(C)C[C@@H](O)[C@]3(O)C=CO[C@@H](O[C@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]32)ccc1O.

What is the InChIKey of [(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The InChIKey is XEAHABRMMIVTAK-LTBLWUNOSA-N. The full InChI is InChI=1S/C25H32O13/c1-24(38-17(29)6-4-12-3-5-13(27)14(9-12)34-2)10-16(28)25(33)7-8-35-23(21(24)25)37-22-20(32)19(31)18(30)15(11-26)36-22/h3-9,15-16,18-23,26-28,30-33H,10-11H2,1-2H3/b6-4-/t15-,16+,18+,19-,20+,21+,22+,23-,24-,25+/m0/s1.

What are the key properties of [(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

[(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 540.52 g/mol, XLogP of -1.49, 7 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4aS,5R,7S,7aS)-4a,5-dihydroxy-7-methyl-1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 162948804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).