(10S)-5-hydroxy-3-(4-hydroxyphenyl)-10-(2-propan-2-yloxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione

C27H22O7 — CID 97424476

IUPAC(10S)-5-hydroxy-3-(4-hydroxyphenyl)-10-(2-propan-2-yloxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
SMILESCC(C)Oc1ccccc1[C@@H]1CC(=O)Oc2cc(O)c3c(=O)c(-c4ccc(O)cc4)coc3c21
InChIInChI=1S/C27H22O7/c1-14(2)33-21-6-4-3-5-17(21)18-11-23(30)34-22-12-20(29)25-26(31)19(13-32-27(25)24(18)22)15-7-9-16(28)10-8-15/h3-10,12-14,18,28-29H,11H2,1-2H3/t18-/m0/s1
InChIKeyGVWBPOKDVDLFLQ-SFHVURJKSA-N
MW458.47 g/mol
LogP5.10
Rot. Bonds4

About (10S)-5-hydroxy-3-(4-hydroxyphenyl)-10-(2-propan-2-yloxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione

(10S)-5-hydroxy-3-(4-hydroxyphenyl)-10-(2-propan-2-yloxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (PubChem CID 97424476) has the molecular formula C27H22O7 and a molecular weight of 458.47 g/mol. Its IUPAC name is (10S)-5-hydroxy-3-(4-hydroxyphenyl)-10-(2-propan-2-yloxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione.

Molecular Properties

Compound Name(10S)-5-hydroxy-3-(4-hydroxyphenyl)-10-(2-propan-2-yloxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
PubChem CID97424476
Molecular FormulaC27H22O7
Molecular Weight458.47 g/mol
Exact Mass458.14
IUPAC Name(10S)-5-hydroxy-3-(4-hydroxyphenyl)-10-(2-propan-2-yloxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
SMILESCC(C)Oc1ccccc1[C@@H]1CC(=O)Oc2cc(O)c3c(=O)c(-c4ccc(O)cc4)coc3c21
InChIInChI=1S/C27H22O7/c1-14(2)33-21-6-4-3-5-17(21)18-11-23(30)34-22-12-20(29)25-26(31)19(13-32-27(25)24(18)22)15-7-9-16(28)10-8-15/h3-10,12-14,18,28-29H,11H2,1-2H3/t18-/m0/s1
InChIKeyGVWBPOKDVDLFLQ-SFHVURJKSA-N
XLogP5.10
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.47
LogP ≤ 55.10
H-Bond Donors ≤ 52
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 (10S)-5-hydroxy-3-(4-hydroxyphenyl)-10-(2-propan-2-yloxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?
The IUPAC name of (10S)-5-hydroxy-3-(4-hydroxyphenyl)-10-(2-propan-2-yloxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (CID 97424476) is (10S)-5-hydroxy-3-(4-hydroxyphenyl)-10-(2-propan-2-yloxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione.
What is the SMILES notation for (10S)-5-hydroxy-3-(4-hydroxyphenyl)-10-(2-propan-2-yloxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?
The canonical SMILES for (10S)-5-hydroxy-3-(4-hydroxyphenyl)-10-(2-propan-2-yloxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione is CC(C)Oc1ccccc1[C@@H]1CC(=O)Oc2cc(O)c3c(=O)c(-c4ccc(O)cc4)coc3c21.
What is the InChIKey of (10S)-5-hydroxy-3-(4-hydroxyphenyl)-10-(2-propan-2-yloxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?
The InChIKey is GVWBPOKDVDLFLQ-SFHVURJKSA-N. The full InChI is InChI=1S/C27H22O7/c1-14(2)33-21-6-4-3-5-17(21)18-11-23(30)34-22-12-20(29)25-26(31)19(13-32-27(25)24(18)22)15-7-9-16(28)10-8-15/h3-10,12-14,18,28-29H,11H2,1-2H3/t18-/m0/s1.
What are the key properties of (10S)-5-hydroxy-3-(4-hydroxyphenyl)-10-(2-propan-2-yloxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?
(10S)-5-hydroxy-3-(4-hydroxyphenyl)-10-(2-propan-2-yloxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione has a molecular weight of 458.47 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-5-hydroxy-3-(4-hydroxyphenyl)-10-(2-propan-2-yloxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione is sourced from PubChem (CID 97424476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).