[(1R,4R,5R,6S,7R,8S,9S)-4,6-dihydroxy-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3-phenylprop-2-enoyloxymethyl)oxan-2-yl]oxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-5-yl] 4-hydroxy-3-methoxybenzoate

About [(1R,4R,5R,6S,7R,8S,9S)-4,6-dihydroxy-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3-phenylprop-2-enoyloxymethyl)oxan-2-yl]oxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-5-yl] 4-hydroxy-3-methoxybenzoate

[(1R,4R,5R,6S,7R,8S,9S)-4,6-dihydroxy-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3-phenylprop-2-enoyloxymethyl)oxan-2-yl]oxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-5-yl] 4-hydroxy-3-methoxybenzoate (PubChem CID 162943920) has the molecular formula C32H36O15 and a molecular weight of 660.63 g/mol. Its IUPAC name is [(1R,4R,5R,6S,7R,8S,9S)-4,6-dihydroxy-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3-phenylprop-2-enoyloxymethyl)oxan-2-yl]oxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-5-yl] 4-hydroxy-3-methoxybenzoate.

Molecular Properties

Compound Name	[(1R,4R,5R,6S,7R,8S,9S)-4,6-dihydroxy-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3-phenylprop-2-enoyloxymethyl)oxan-2-yl]oxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-5-yl] 4-hydroxy-3-methoxybenzoate
PubChem CID	162943920
Molecular Formula	C32H36O15
Molecular Weight	660.63 g/mol
Exact Mass	660.21
IUPAC Name	[(1R,4R,5R,6S,7R,8S,9S)-4,6-dihydroxy-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3-phenylprop-2-enoyloxymethyl)oxan-2-yl]oxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-5-yl] 4-hydroxy-3-methoxybenzoate
SMILES	COc1cc(C(=O)O[C@@H]2[C@@H](O)[C@@H]3C[C@@H]4OC[C@]2(O)[C@H]3[C@H](O[C@@H]2O[C@H](COC(=O)C=Cc3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)O4)ccc1O
InChI	InChI=1S/C32H36O15/c1-41-19-11-16(8-9-18(19)33)29(39)46-28-24(35)17-12-22-43-14-32(28,40)23(17)30(45-22)47-31-27(38)26(37)25(36)20(44-31)13-42-21(34)10-7-15-5-3-2-4-6-15/h2-11,17,20,22-28,30-31,33,35-38,40H,12-14H2,1H3/t17-,20-,22-,23-,24+,25-,26+,27-,28-,30+,31+,32+/m1/s1
InChIKey	IKXQFQNHWKQJOI-SRUMBRFHSA-N
XLogP	-0.55
TPSA	220.13 Å²
H-Bond Donors	6
H-Bond Acceptors	15
Rotatable Bonds	9
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	660.63
LogP ≤ 5	-0.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,5R,6S,7R,8S,9S)-4,6-dihydroxy-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3-phenylprop-2-enoyloxymethyl)oxan-2-yl]oxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-5-yl] 4-hydroxy-3-methoxybenzoate?

The IUPAC name of [(1R,4R,5R,6S,7R,8S,9S)-4,6-dihydroxy-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3-phenylprop-2-enoyloxymethyl)oxan-2-yl]oxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-5-yl] 4-hydroxy-3-methoxybenzoate (CID 162943920) is [(1R,4R,5R,6S,7R,8S,9S)-4,6-dihydroxy-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3-phenylprop-2-enoyloxymethyl)oxan-2-yl]oxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-5-yl] 4-hydroxy-3-methoxybenzoate.

What is the SMILES notation for [(1R,4R,5R,6S,7R,8S,9S)-4,6-dihydroxy-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3-phenylprop-2-enoyloxymethyl)oxan-2-yl]oxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-5-yl] 4-hydroxy-3-methoxybenzoate?

The canonical SMILES for [(1R,4R,5R,6S,7R,8S,9S)-4,6-dihydroxy-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3-phenylprop-2-enoyloxymethyl)oxan-2-yl]oxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-5-yl] 4-hydroxy-3-methoxybenzoate is COc1cc(C(=O)O[C@@H]2[C@@H](O)[C@@H]3C[C@@H]4OC[C@]2(O)[C@H]3[C@H](O[C@@H]2O[C@H](COC(=O)C=Cc3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)O4)ccc1O.

What is the InChIKey of [(1R,4R,5R,6S,7R,8S,9S)-4,6-dihydroxy-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3-phenylprop-2-enoyloxymethyl)oxan-2-yl]oxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-5-yl] 4-hydroxy-3-methoxybenzoate?

The InChIKey is IKXQFQNHWKQJOI-SRUMBRFHSA-N. The full InChI is InChI=1S/C32H36O15/c1-41-19-11-16(8-9-18(19)33)29(39)46-28-24(35)17-12-22-43-14-32(28,40)23(17)30(45-22)47-31-27(38)26(37)25(36)20(44-31)13-42-21(34)10-7-15-5-3-2-4-6-15/h2-11,17,20,22-28,30-31,33,35-38,40H,12-14H2,1H3/t17-,20-,22-,23-,24+,25-,26+,27-,28-,30+,31+,32+/m1/s1.

What are the key properties of [(1R,4R,5R,6S,7R,8S,9S)-4,6-dihydroxy-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3-phenylprop-2-enoyloxymethyl)oxan-2-yl]oxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-5-yl] 4-hydroxy-3-methoxybenzoate?

[(1R,4R,5R,6S,7R,8S,9S)-4,6-dihydroxy-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3-phenylprop-2-enoyloxymethyl)oxan-2-yl]oxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-5-yl] 4-hydroxy-3-methoxybenzoate has a molecular weight of 660.63 g/mol, XLogP of -0.55, 9 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4R,5R,6S,7R,8S,9S)-4,6-dihydroxy-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3-phenylprop-2-enoyloxymethyl)oxan-2-yl]oxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-5-yl] 4-hydroxy-3-methoxybenzoate is sourced from PubChem (CID 162943920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).