[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,6R,8S)-6-hydroxy-2-[(4-hydroxybenzoyl)oxymethyl]-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]oxan-2-yl]methyl 4-hydroxybenzoate

C30H32O14 — CID 10722497

About [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,6R,8S)-6-hydroxy-2-[(4-hydroxybenzoyl)oxymethyl]-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]oxan-2-yl]methyl 4-hydroxybenzoate

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,6R,8S)-6-hydroxy-2-[(4-hydroxybenzoyl)oxymethyl]-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]oxan-2-yl]methyl 4-hydroxybenzoate (PubChem CID 10722497) has the molecular formula C30H32O14 and a molecular weight of 616.57 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,6R,8S)-6-hydroxy-2-[(4-hydroxybenzoyl)oxymethyl]-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]oxan-2-yl]methyl 4-hydroxybenzoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,6R,8S)-6-hydroxy-2-[(4-hydroxybenzoyl)oxymethyl]-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]oxan-2-yl]methyl 4-hydroxybenzoate
• PubChem CID: 10722497
• Molecular Formula: C30H32O14
• Molecular Weight: 616.57 g/mol
• Exact Mass: 616.18
• IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,6R,8S)-6-hydroxy-2-[(4-hydroxybenzoyl)oxymethyl]-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]oxan-2-yl]methyl 4-hydroxybenzoate
• SMILES: C[C@@]12C[C@@]3(O)OC(O1)[C@]1(COC(=O)c4ccc(O)cc4)C3C[C@]12O[C@@H]1O[C@H](COC(=O)c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C30H32O14/c1-27-12-29(38)19-10-30(27,28(19,26(43-27)44-29)13-40-24(37)15-4-8-17(32)9-5-15)42-25-22(35)21(34)20(33)18(41-25)11-39-23(36)14-2-6-16(31)7-3-14/h2-9,18-22,25-26,31-35,38H,10-13H2,1H3/t18-,19?,20-,21+,22-,25+,26?,27+,28+,29-,30-/m1/s1
• InChIKey: ICDRIPCQQSUIDZ-PZISFCKFSA-N
• XLogP: -0.08
• TPSA: 210.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	616.57
LogP ≤ 5	-0.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,6R,8S)-6-hydroxy-2-[(4-hydroxybenzoyl)oxymethyl]-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]oxan-2-yl]methyl 4-hydroxybenzoate?

The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,6R,8S)-6-hydroxy-2-[(4-hydroxybenzoyl)oxymethyl]-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]oxan-2-yl]methyl 4-hydroxybenzoate (CID 10722497) is [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,6R,8S)-6-hydroxy-2-[(4-hydroxybenzoyl)oxymethyl]-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]oxan-2-yl]methyl 4-hydroxybenzoate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,6R,8S)-6-hydroxy-2-[(4-hydroxybenzoyl)oxymethyl]-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]oxan-2-yl]methyl 4-hydroxybenzoate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,6R,8S)-6-hydroxy-2-[(4-hydroxybenzoyl)oxymethyl]-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]oxan-2-yl]methyl 4-hydroxybenzoate is C[C@@]12C[C@@]3(O)OC(O1)[C@]1(COC(=O)c4ccc(O)cc4)C3C[C@]12O[C@@H]1O[C@H](COC(=O)c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,6R,8S)-6-hydroxy-2-[(4-hydroxybenzoyl)oxymethyl]-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]oxan-2-yl]methyl 4-hydroxybenzoate?

The InChIKey is ICDRIPCQQSUIDZ-PZISFCKFSA-N. The full InChI is InChI=1S/C30H32O14/c1-27-12-29(38)19-10-30(27,28(19,26(43-27)44-29)13-40-24(37)15-4-8-17(32)9-5-15)42-25-22(35)21(34)20(33)18(41-25)11-39-23(36)14-2-6-16(31)7-3-14/h2-9,18-22,25-26,31-35,38H,10-13H2,1H3/t18-,19?,20-,21+,22-,25+,26?,27+,28+,29-,30-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,6R,8S)-6-hydroxy-2-[(4-hydroxybenzoyl)oxymethyl]-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]oxan-2-yl]methyl 4-hydroxybenzoate?

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,6R,8S)-6-hydroxy-2-[(4-hydroxybenzoyl)oxymethyl]-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]oxan-2-yl]methyl 4-hydroxybenzoate has a molecular weight of 616.57 g/mol, XLogP of -0.08, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,6R,8S)-6-hydroxy-2-[(4-hydroxybenzoyl)oxymethyl]-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]oxan-2-yl]methyl 4-hydroxybenzoate is sourced from PubChem (CID 10722497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).