(4S,8R)-5-hydroxy-4,8-bis(4-hydroxyphenyl)-3,4,7,8-tetrahydropyrano[3,2-g]chromene-2,6-dione

C24H18O7 — CID 163019893

IUPAC(4S,8R)-5-hydroxy-4,8-bis(4-hydroxyphenyl)-3,4,7,8-tetrahydropyrano[3,2-g]chromene-2,6-dione
SMILESO=C1C[C@@H](c2ccc(O)cc2)c2c(cc3c(c2O)C(=O)C[C@H](c2ccc(O)cc2)O3)O1
InChIInChI=1S/C24H18O7/c25-14-5-1-12(2-6-14)16-9-21(28)31-19-11-20-23(24(29)22(16)19)17(27)10-18(30-20)13-3-7-15(26)8-4-13/h1-8,11,16,18,25-26,29H,9-10H2/t16-,18+/m0/s1
InChIKeyBRPIOKDBXKCDNY-FUHWJXTLSA-N
MW418.40 g/mol
LogP3.95
Rot. Bonds2

About (4S,8R)-5-hydroxy-4,8-bis(4-hydroxyphenyl)-3,4,7,8-tetrahydropyrano[3,2-g]chromene-2,6-dione

(4S,8R)-5-hydroxy-4,8-bis(4-hydroxyphenyl)-3,4,7,8-tetrahydropyrano[3,2-g]chromene-2,6-dione (PubChem CID 163019893) has the molecular formula C24H18O7 and a molecular weight of 418.40 g/mol. Its IUPAC name is (4S,8R)-5-hydroxy-4,8-bis(4-hydroxyphenyl)-3,4,7,8-tetrahydropyrano[3,2-g]chromene-2,6-dione.

Molecular Properties

Compound Name(4S,8R)-5-hydroxy-4,8-bis(4-hydroxyphenyl)-3,4,7,8-tetrahydropyrano[3,2-g]chromene-2,6-dione
PubChem CID163019893
Molecular FormulaC24H18O7
Molecular Weight418.40 g/mol
Exact Mass418.11
IUPAC Name(4S,8R)-5-hydroxy-4,8-bis(4-hydroxyphenyl)-3,4,7,8-tetrahydropyrano[3,2-g]chromene-2,6-dione
SMILESO=C1C[C@@H](c2ccc(O)cc2)c2c(cc3c(c2O)C(=O)C[C@H](c2ccc(O)cc2)O3)O1
InChIInChI=1S/C24H18O7/c25-14-5-1-12(2-6-14)16-9-21(28)31-19-11-20-23(24(29)22(16)19)17(27)10-18(30-20)13-3-7-15(26)8-4-13/h1-8,11,16,18,25-26,29H,9-10H2/t16-,18+/m0/s1
InChIKeyBRPIOKDBXKCDNY-FUHWJXTLSA-N
XLogP3.95
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,8R)-5-hydroxy-4,8-bis(4-hydroxyphenyl)-3,4,7,8-tetrahydropyrano[3,2-g]chromene-2,6-dione?
The IUPAC name of (4S,8R)-5-hydroxy-4,8-bis(4-hydroxyphenyl)-3,4,7,8-tetrahydropyrano[3,2-g]chromene-2,6-dione (CID 163019893) is (4S,8R)-5-hydroxy-4,8-bis(4-hydroxyphenyl)-3,4,7,8-tetrahydropyrano[3,2-g]chromene-2,6-dione.
What is the SMILES notation for (4S,8R)-5-hydroxy-4,8-bis(4-hydroxyphenyl)-3,4,7,8-tetrahydropyrano[3,2-g]chromene-2,6-dione?
The canonical SMILES for (4S,8R)-5-hydroxy-4,8-bis(4-hydroxyphenyl)-3,4,7,8-tetrahydropyrano[3,2-g]chromene-2,6-dione is O=C1C[C@@H](c2ccc(O)cc2)c2c(cc3c(c2O)C(=O)C[C@H](c2ccc(O)cc2)O3)O1.
What is the InChIKey of (4S,8R)-5-hydroxy-4,8-bis(4-hydroxyphenyl)-3,4,7,8-tetrahydropyrano[3,2-g]chromene-2,6-dione?
The InChIKey is BRPIOKDBXKCDNY-FUHWJXTLSA-N. The full InChI is InChI=1S/C24H18O7/c25-14-5-1-12(2-6-14)16-9-21(28)31-19-11-20-23(24(29)22(16)19)17(27)10-18(30-20)13-3-7-15(26)8-4-13/h1-8,11,16,18,25-26,29H,9-10H2/t16-,18+/m0/s1.
What are the key properties of (4S,8R)-5-hydroxy-4,8-bis(4-hydroxyphenyl)-3,4,7,8-tetrahydropyrano[3,2-g]chromene-2,6-dione?
(4S,8R)-5-hydroxy-4,8-bis(4-hydroxyphenyl)-3,4,7,8-tetrahydropyrano[3,2-g]chromene-2,6-dione has a molecular weight of 418.40 g/mol, XLogP of 3.95, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8R)-5-hydroxy-4,8-bis(4-hydroxyphenyl)-3,4,7,8-tetrahydropyrano[3,2-g]chromene-2,6-dione is sourced from PubChem (CID 163019893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).