[(1S,2S,4S,5S,6R,10S)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl 3-phenylprop-2-enoate

C30H38O15 — CID 162996698

About [(1S,2S,4S,5S,6R,10S)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl 3-phenylprop-2-enoate

[(1S,2S,4S,5S,6R,10S)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl 3-phenylprop-2-enoate (PubChem CID 162996698) has the molecular formula C30H38O15 and a molecular weight of 638.62 g/mol. Its IUPAC name is [(1S,2S,4S,5S,6R,10S)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl 3-phenylprop-2-enoate.

Molecular Properties

• Compound Name: [(1S,2S,4S,5S,6R,10S)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl 3-phenylprop-2-enoate
• PubChem CID: 162996698
• Molecular Formula: C30H38O15
• Molecular Weight: 638.62 g/mol
• Exact Mass: 638.22
• IUPAC Name: [(1S,2S,4S,5S,6R,10S)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl 3-phenylprop-2-enoate
• SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(COC(=O)C=Cc4ccccc4)O[C@@H]23)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C30H38O15/c1-13-19(33)21(35)23(37)28(41-13)43-25-15-9-10-39-27(44-29-24(38)22(36)20(34)16(11-31)42-29)18(15)30(26(25)45-30)12-40-17(32)8-7-14-5-3-2-4-6-14/h2-10,13,15-16,18-29,31,33-38H,11-12H2,1H3/t13-,15+,16+,18+,19-,20+,21+,22-,23+,24+,25-,26-,27-,28-,29-,30+/m0/s1
• InChIKey: JQRDKJPPZWVTOO-FYZBAJQXSA-N
• XLogP: -2.47
• TPSA: 226.59 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	638.62
LogP ≤ 5	-2.47
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,5S,6R,10S)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl 3-phenylprop-2-enoate?

The IUPAC name of [(1S,2S,4S,5S,6R,10S)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl 3-phenylprop-2-enoate (CID 162996698) is [(1S,2S,4S,5S,6R,10S)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl 3-phenylprop-2-enoate.

What is the SMILES notation for [(1S,2S,4S,5S,6R,10S)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl 3-phenylprop-2-enoate?

The canonical SMILES for [(1S,2S,4S,5S,6R,10S)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl 3-phenylprop-2-enoate is C[C@@H]1O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(COC(=O)C=Cc4ccccc4)O[C@@H]23)[C@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of [(1S,2S,4S,5S,6R,10S)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl 3-phenylprop-2-enoate?

The InChIKey is JQRDKJPPZWVTOO-FYZBAJQXSA-N. The full InChI is InChI=1S/C30H38O15/c1-13-19(33)21(35)23(37)28(41-13)43-25-15-9-10-39-27(44-29-24(38)22(36)20(34)16(11-31)42-29)18(15)30(26(25)45-30)12-40-17(32)8-7-14-5-3-2-4-6-14/h2-10,13,15-16,18-29,31,33-38H,11-12H2,1H3/t13-,15+,16+,18+,19-,20+,21+,22-,23+,24+,25-,26-,27-,28-,29-,30+/m0/s1.

What are the key properties of [(1S,2S,4S,5S,6R,10S)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl 3-phenylprop-2-enoate?

[(1S,2S,4S,5S,6R,10S)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl 3-phenylprop-2-enoate has a molecular weight of 638.62 g/mol, XLogP of -2.47, 9 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,4S,5S,6R,10S)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl 3-phenylprop-2-enoate is sourced from PubChem (CID 162996698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).