(3S,4S,5S,6R)-2,3,4,5,6,7-hexahydroxy-2,7-bis(3,4,5-trihydroxybenzoyl)-1,8-bis(3,4,5-trihydroxyphenyl)octane-1,8-dione

C34H30O22 — CID 140769867

IUPAC(3S,4S,5S,6R)-2,3,4,5,6,7-hexahydroxy-2,7-bis(3,4,5-trihydroxybenzoyl)-1,8-bis(3,4,5-trihydroxyphenyl)octane-1,8-dione
SMILESO=C(c1cc(O)c(O)c(O)c1)C(O)(C(=O)c1cc(O)c(O)c(O)c1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)(C(=O)c1cc(O)c(O)c(O)c1)C(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C34H30O22/c35-13-1-9(2-14(36)21(13)43)27(49)33(55,28(50)10-3-15(37)22(44)16(38)4-10)31(53)25(47)26(48)32(54)34(56,29(51)11-5-17(39)23(45)18(40)6-11)30(52)12-7-19(41)24(46)20(42)8-12/h1-8,25-26,31-32,35-48,53-56H/t25-,26-,31-,32+/m0/s1
InChIKeyBBHGUVIUJHHRMN-NWDGNEFISA-N
MW790.59 g/mol
LogP-2.11
Rot. Bonds13

About (3S,4S,5S,6R)-2,3,4,5,6,7-hexahydroxy-2,7-bis(3,4,5-trihydroxybenzoyl)-1,8-bis(3,4,5-trihydroxyphenyl)octane-1,8-dione

(3S,4S,5S,6R)-2,3,4,5,6,7-hexahydroxy-2,7-bis(3,4,5-trihydroxybenzoyl)-1,8-bis(3,4,5-trihydroxyphenyl)octane-1,8-dione (PubChem CID 140769867) has the molecular formula C34H30O22 and a molecular weight of 790.59 g/mol. Its IUPAC name is (3S,4S,5S,6R)-2,3,4,5,6,7-hexahydroxy-2,7-bis(3,4,5-trihydroxybenzoyl)-1,8-bis(3,4,5-trihydroxyphenyl)octane-1,8-dione.

Molecular Properties

Compound Name(3S,4S,5S,6R)-2,3,4,5,6,7-hexahydroxy-2,7-bis(3,4,5-trihydroxybenzoyl)-1,8-bis(3,4,5-trihydroxyphenyl)octane-1,8-dione
PubChem CID140769867
Molecular FormulaC34H30O22
Molecular Weight790.59 g/mol
Exact Mass790.12
IUPAC Name(3S,4S,5S,6R)-2,3,4,5,6,7-hexahydroxy-2,7-bis(3,4,5-trihydroxybenzoyl)-1,8-bis(3,4,5-trihydroxyphenyl)octane-1,8-dione
SMILESO=C(c1cc(O)c(O)c(O)c1)C(O)(C(=O)c1cc(O)c(O)c(O)c1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)(C(=O)c1cc(O)c(O)c(O)c1)C(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C34H30O22/c35-13-1-9(2-14(36)21(13)43)27(49)33(55,28(50)10-3-15(37)22(44)16(38)4-10)31(53)25(47)26(48)32(54)34(56,29(51)11-5-17(39)23(45)18(40)6-11)30(52)12-7-19(41)24(46)20(42)8-12/h1-8,25-26,31-32,35-48,53-56H/t25-,26-,31-,32+/m0/s1
InChIKeyBBHGUVIUJHHRMN-NWDGNEFISA-N
XLogP-2.11
TPSA432.42 Ų
H-Bond Donors18
H-Bond Acceptors22
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500790.59
LogP ≤ 5-2.11
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze (3S,4S,5S,6R)-2,3,4,5,6,7-hexahydroxy-2,7-bis(3,4,5-trihydroxybenzoyl)-1,8-bis(3,4,5-trihydroxyphenyl)octane-1,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S,6R)-2,3,4,5,6,7-hexahydroxy-2,7-bis(3,4,5-trihydroxybenzoyl)-1,8-bis(3,4,5-trihydroxyphenyl)octane-1,8-dione?
The IUPAC name of (3S,4S,5S,6R)-2,3,4,5,6,7-hexahydroxy-2,7-bis(3,4,5-trihydroxybenzoyl)-1,8-bis(3,4,5-trihydroxyphenyl)octane-1,8-dione (CID 140769867) is (3S,4S,5S,6R)-2,3,4,5,6,7-hexahydroxy-2,7-bis(3,4,5-trihydroxybenzoyl)-1,8-bis(3,4,5-trihydroxyphenyl)octane-1,8-dione.
What is the SMILES notation for (3S,4S,5S,6R)-2,3,4,5,6,7-hexahydroxy-2,7-bis(3,4,5-trihydroxybenzoyl)-1,8-bis(3,4,5-trihydroxyphenyl)octane-1,8-dione?
The canonical SMILES for (3S,4S,5S,6R)-2,3,4,5,6,7-hexahydroxy-2,7-bis(3,4,5-trihydroxybenzoyl)-1,8-bis(3,4,5-trihydroxyphenyl)octane-1,8-dione is O=C(c1cc(O)c(O)c(O)c1)C(O)(C(=O)c1cc(O)c(O)c(O)c1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)(C(=O)c1cc(O)c(O)c(O)c1)C(=O)c1cc(O)c(O)c(O)c1.
What is the InChIKey of (3S,4S,5S,6R)-2,3,4,5,6,7-hexahydroxy-2,7-bis(3,4,5-trihydroxybenzoyl)-1,8-bis(3,4,5-trihydroxyphenyl)octane-1,8-dione?
The InChIKey is BBHGUVIUJHHRMN-NWDGNEFISA-N. The full InChI is InChI=1S/C34H30O22/c35-13-1-9(2-14(36)21(13)43)27(49)33(55,28(50)10-3-15(37)22(44)16(38)4-10)31(53)25(47)26(48)32(54)34(56,29(51)11-5-17(39)23(45)18(40)6-11)30(52)12-7-19(41)24(46)20(42)8-12/h1-8,25-26,31-32,35-48,53-56H/t25-,26-,31-,32+/m0/s1.
What are the key properties of (3S,4S,5S,6R)-2,3,4,5,6,7-hexahydroxy-2,7-bis(3,4,5-trihydroxybenzoyl)-1,8-bis(3,4,5-trihydroxyphenyl)octane-1,8-dione?
(3S,4S,5S,6R)-2,3,4,5,6,7-hexahydroxy-2,7-bis(3,4,5-trihydroxybenzoyl)-1,8-bis(3,4,5-trihydroxyphenyl)octane-1,8-dione has a molecular weight of 790.59 g/mol, XLogP of -2.11, 13 rotatable bonds, 18 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S,6R)-2,3,4,5,6,7-hexahydroxy-2,7-bis(3,4,5-trihydroxybenzoyl)-1,8-bis(3,4,5-trihydroxyphenyl)octane-1,8-dione is sourced from PubChem (CID 140769867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).