(2R,3R,4S,10S)-2,10-bis(3,4-dihydroxyphenyl)-4-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]-3,5-dihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5-dihydroxy-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromen-8-one

C54H44O20 — CID 163016578

About (2R,3R,4S,10S)-2,10-bis(3,4-dihydroxyphenyl)-4-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]-3,5-dihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5-dihydroxy-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromen-8-one

(2R,3R,4S,10S)-2,10-bis(3,4-dihydroxyphenyl)-4-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]-3,5-dihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5-dihydroxy-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromen-8-one (PubChem CID 163016578) has the molecular formula C54H44O20 and a molecular weight of 1012.93 g/mol. Its IUPAC name is (2R,3R,4S,10S)-2,10-bis(3,4-dihydroxyphenyl)-4-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]-3,5-dihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5-dihydroxy-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromen-8-one.

Molecular Properties

• Compound Name: (2R,3R,4S,10S)-2,10-bis(3,4-dihydroxyphenyl)-4-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]-3,5-dihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5-dihydroxy-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromen-8-one
• PubChem CID: 163016578
• Molecular Formula: C54H44O20
• Molecular Weight: 1012.93 g/mol
• Exact Mass: 1012.24
• IUPAC Name: (2R,3R,4S,10S)-2,10-bis(3,4-dihydroxyphenyl)-4-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]-3,5-dihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5-dihydroxy-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromen-8-one
• SMILES: O=C1C[C@@H](c2ccc(O)c(O)c2)c2c(cc(O)c3c2O[C@H](c2ccc(O)c(O)c2)[C@H](O)[C@H]3c2ccc(O)c3c2O[C@H](c2ccc(O)c(O)c2)[C@H](O)[C@H]3c2c(O)cc3c(c2O)C[C@H](O)[C@@H](c2ccc(O)c(O)c2)O3)O1
• InChI: InChI=1S/C54H44O20/c55-26-6-1-19(11-31(26)60)24-16-40(67)71-39-18-36(65)45-42(48(69)51(74-54(45)41(24)39)21-3-8-28(57)33(62)13-21)23-5-10-30(59)44-46(49(70)52(73-53(23)44)22-4-9-29(58)34(63)14-22)43-35(64)17-38-25(47(43)68)15-37(66)50(72-38)20-2-7-27(56)32(61)12-20/h1-14,17-18,24,37,42,46,48-52,55-66,68-70H,15-16H2/t24-,37-,42-,46-,48+,49+,50+,51+,52+/m0/s1
• InChIKey: LWBKRPLLBBALDD-DBQMMTMOSA-N
• XLogP: 5.88
• TPSA: 357.44 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 20
• Rotatable Bonds: 6
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1012.93
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,10S)-2,10-bis(3,4-dihydroxyphenyl)-4-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]-3,5-dihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5-dihydroxy-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromen-8-one?

The IUPAC name of (2R,3R,4S,10S)-2,10-bis(3,4-dihydroxyphenyl)-4-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]-3,5-dihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5-dihydroxy-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromen-8-one (CID 163016578) is (2R,3R,4S,10S)-2,10-bis(3,4-dihydroxyphenyl)-4-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]-3,5-dihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5-dihydroxy-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromen-8-one.

What is the SMILES notation for (2R,3R,4S,10S)-2,10-bis(3,4-dihydroxyphenyl)-4-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]-3,5-dihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5-dihydroxy-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromen-8-one?

The canonical SMILES for (2R,3R,4S,10S)-2,10-bis(3,4-dihydroxyphenyl)-4-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]-3,5-dihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5-dihydroxy-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromen-8-one is O=C1C[C@@H](c2ccc(O)c(O)c2)c2c(cc(O)c3c2O[C@H](c2ccc(O)c(O)c2)[C@H](O)[C@H]3c2ccc(O)c3c2O[C@H](c2ccc(O)c(O)c2)[C@H](O)[C@H]3c2c(O)cc3c(c2O)C[C@H](O)[C@@H](c2ccc(O)c(O)c2)O3)O1.

What is the InChIKey of (2R,3R,4S,10S)-2,10-bis(3,4-dihydroxyphenyl)-4-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]-3,5-dihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5-dihydroxy-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromen-8-one?

The InChIKey is LWBKRPLLBBALDD-DBQMMTMOSA-N. The full InChI is InChI=1S/C54H44O20/c55-26-6-1-19(11-31(26)60)24-16-40(67)71-39-18-36(65)45-42(48(69)51(74-54(45)41(24)39)21-3-8-28(57)33(62)13-21)23-5-10-30(59)44-46(49(70)52(73-53(23)44)22-4-9-29(58)34(63)14-22)43-35(64)17-38-25(47(43)68)15-37(66)50(72-38)20-2-7-27(56)32(61)12-20/h1-14,17-18,24,37,42,46,48-52,55-66,68-70H,15-16H2/t24-,37-,42-,46-,48+,49+,50+,51+,52+/m0/s1.

What are the key properties of (2R,3R,4S,10S)-2,10-bis(3,4-dihydroxyphenyl)-4-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]-3,5-dihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5-dihydroxy-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromen-8-one?

(2R,3R,4S,10S)-2,10-bis(3,4-dihydroxyphenyl)-4-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]-3,5-dihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5-dihydroxy-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromen-8-one has a molecular weight of 1012.93 g/mol, XLogP of 5.88, 6 rotatable bonds, 15 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,10S)-2,10-bis(3,4-dihydroxyphenyl)-4-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]-3,5-dihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5-dihydroxy-3,4,9,10-tetrahydro-2H-pyrano[2,3-h]chromen-8-one is sourced from PubChem (CID 163016578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).