(5R,6S,7aS)-5-[3-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyprop-1-en-2-yl]-6-ethenyl-3,6-dimethyl-4,5,7,7a-tetrahydro-1-benzofuran-2-one

C26H38O12 — CID 162886610

About (5R,6S,7aS)-5-[3-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyprop-1-en-2-yl]-6-ethenyl-3,6-dimethyl-4,5,7,7a-tetrahydro-1-benzofuran-2-one

(5R,6S,7aS)-5-[3-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyprop-1-en-2-yl]-6-ethenyl-3,6-dimethyl-4,5,7,7a-tetrahydro-1-benzofuran-2-one (PubChem CID 162886610) has the molecular formula C26H38O12 and a molecular weight of 542.58 g/mol. Its IUPAC name is (5R,6S,7aS)-5-[3-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyprop-1-en-2-yl]-6-ethenyl-3,6-dimethyl-4,5,7,7a-tetrahydro-1-benzofuran-2-one.

Molecular Properties

• Compound Name: (5R,6S,7aS)-5-[3-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyprop-1-en-2-yl]-6-ethenyl-3,6-dimethyl-4,5,7,7a-tetrahydro-1-benzofuran-2-one
• PubChem CID: 162886610
• Molecular Formula: C26H38O12
• Molecular Weight: 542.58 g/mol
• Exact Mass: 542.24
• IUPAC Name: (5R,6S,7aS)-5-[3-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyprop-1-en-2-yl]-6-ethenyl-3,6-dimethyl-4,5,7,7a-tetrahydro-1-benzofuran-2-one
• SMILES: C=C[C@]1(C)C[C@@H]2OC(=O)C(C)=C2C[C@H]1C(=C)CO[C@@H]1O[C@H](CO[C@@H]2OC[C@@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C26H38O12/c1-5-25(4)7-16-14(13(3)22(32)37-16)6-15(25)12(2)8-34-23-20(30)19(29)18(28)17(38-23)9-35-24-21(31)26(33,10-27)11-36-24/h5,15-21,23-24,27-31,33H,1-2,6-11H2,3-4H3/t15-,16-,17+,18+,19-,20+,21-,23+,24+,25+,26-/m0/s1
• InChIKey: NYVXYMLUZXJHAU-YHCAVIDYSA-N
• XLogP: -1.33
• TPSA: 184.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	542.58
LogP ≤ 5	-1.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7aS)-5-[3-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyprop-1-en-2-yl]-6-ethenyl-3,6-dimethyl-4,5,7,7a-tetrahydro-1-benzofuran-2-one?

The IUPAC name of (5R,6S,7aS)-5-[3-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyprop-1-en-2-yl]-6-ethenyl-3,6-dimethyl-4,5,7,7a-tetrahydro-1-benzofuran-2-one (CID 162886610) is (5R,6S,7aS)-5-[3-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyprop-1-en-2-yl]-6-ethenyl-3,6-dimethyl-4,5,7,7a-tetrahydro-1-benzofuran-2-one.

What is the SMILES notation for (5R,6S,7aS)-5-[3-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyprop-1-en-2-yl]-6-ethenyl-3,6-dimethyl-4,5,7,7a-tetrahydro-1-benzofuran-2-one?

The canonical SMILES for (5R,6S,7aS)-5-[3-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyprop-1-en-2-yl]-6-ethenyl-3,6-dimethyl-4,5,7,7a-tetrahydro-1-benzofuran-2-one is C=C[C@]1(C)C[C@@H]2OC(=O)C(C)=C2C[C@H]1C(=C)CO[C@@H]1O[C@H](CO[C@@H]2OC[C@@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (5R,6S,7aS)-5-[3-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyprop-1-en-2-yl]-6-ethenyl-3,6-dimethyl-4,5,7,7a-tetrahydro-1-benzofuran-2-one?

The InChIKey is NYVXYMLUZXJHAU-YHCAVIDYSA-N. The full InChI is InChI=1S/C26H38O12/c1-5-25(4)7-16-14(13(3)22(32)37-16)6-15(25)12(2)8-34-23-20(30)19(29)18(28)17(38-23)9-35-24-21(31)26(33,10-27)11-36-24/h5,15-21,23-24,27-31,33H,1-2,6-11H2,3-4H3/t15-,16-,17+,18+,19-,20+,21-,23+,24+,25+,26-/m0/s1.

What are the key properties of (5R,6S,7aS)-5-[3-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyprop-1-en-2-yl]-6-ethenyl-3,6-dimethyl-4,5,7,7a-tetrahydro-1-benzofuran-2-one?

(5R,6S,7aS)-5-[3-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyprop-1-en-2-yl]-6-ethenyl-3,6-dimethyl-4,5,7,7a-tetrahydro-1-benzofuran-2-one has a molecular weight of 542.58 g/mol, XLogP of -1.33, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7aS)-5-[3-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyprop-1-en-2-yl]-6-ethenyl-3,6-dimethyl-4,5,7,7a-tetrahydro-1-benzofuran-2-one is sourced from PubChem (CID 162886610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).