(3S)-5-hydroxy-3-(5-hydroxy-2,2-dimethylchromen-8-yl)-6,8,8-trimethyl-2,3-dihydropyrano[2,3-h]chromen-4-one

C26H26O6 — CID 162849320

IUPAC(3S)-5-hydroxy-3-(5-hydroxy-2,2-dimethylchromen-8-yl)-6,8,8-trimethyl-2,3-dihydropyrano[2,3-h]chromen-4-one
SMILESCc1c(O)c2c(c3c1OC(C)(C)C=C3)OC[C@H](c1ccc(O)c3c1OC(C)(C)C=C3)C2=O
InChIInChI=1S/C26H26O6/c1-13-20(28)19-21(29)17(12-30-24(19)16-9-11-25(2,3)31-22(13)16)14-6-7-18(27)15-8-10-26(4,5)32-23(14)15/h6-11,17,27-28H,12H2,1-5H3/t17-/m1/s1
InChIKeyPSTQKUQNSTXUGU-QGZVFWFLSA-N
MW434.49 g/mol
LogP5.13
Rot. Bonds1

About (3S)-5-hydroxy-3-(5-hydroxy-2,2-dimethylchromen-8-yl)-6,8,8-trimethyl-2,3-dihydropyrano[2,3-h]chromen-4-one

(3S)-5-hydroxy-3-(5-hydroxy-2,2-dimethylchromen-8-yl)-6,8,8-trimethyl-2,3-dihydropyrano[2,3-h]chromen-4-one (PubChem CID 162849320) has the molecular formula C26H26O6 and a molecular weight of 434.49 g/mol. Its IUPAC name is (3S)-5-hydroxy-3-(5-hydroxy-2,2-dimethylchromen-8-yl)-6,8,8-trimethyl-2,3-dihydropyrano[2,3-h]chromen-4-one.

Molecular Properties

Compound Name(3S)-5-hydroxy-3-(5-hydroxy-2,2-dimethylchromen-8-yl)-6,8,8-trimethyl-2,3-dihydropyrano[2,3-h]chromen-4-one
PubChem CID162849320
Molecular FormulaC26H26O6
Molecular Weight434.49 g/mol
Exact Mass434.17
IUPAC Name(3S)-5-hydroxy-3-(5-hydroxy-2,2-dimethylchromen-8-yl)-6,8,8-trimethyl-2,3-dihydropyrano[2,3-h]chromen-4-one
SMILESCc1c(O)c2c(c3c1OC(C)(C)C=C3)OC[C@H](c1ccc(O)c3c1OC(C)(C)C=C3)C2=O
InChIInChI=1S/C26H26O6/c1-13-20(28)19-21(29)17(12-30-24(19)16-9-11-25(2,3)31-22(13)16)14-6-7-18(27)15-8-10-26(4,5)32-23(14)15/h6-11,17,27-28H,12H2,1-5H3/t17-/m1/s1
InChIKeyPSTQKUQNSTXUGU-QGZVFWFLSA-N
XLogP5.13
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.49
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-hydroxy-3-(5-hydroxy-2,2-dimethylchromen-8-yl)-6,8,8-trimethyl-2,3-dihydropyrano[2,3-h]chromen-4-one?
The IUPAC name of (3S)-5-hydroxy-3-(5-hydroxy-2,2-dimethylchromen-8-yl)-6,8,8-trimethyl-2,3-dihydropyrano[2,3-h]chromen-4-one (CID 162849320) is (3S)-5-hydroxy-3-(5-hydroxy-2,2-dimethylchromen-8-yl)-6,8,8-trimethyl-2,3-dihydropyrano[2,3-h]chromen-4-one.
What is the SMILES notation for (3S)-5-hydroxy-3-(5-hydroxy-2,2-dimethylchromen-8-yl)-6,8,8-trimethyl-2,3-dihydropyrano[2,3-h]chromen-4-one?
The canonical SMILES for (3S)-5-hydroxy-3-(5-hydroxy-2,2-dimethylchromen-8-yl)-6,8,8-trimethyl-2,3-dihydropyrano[2,3-h]chromen-4-one is Cc1c(O)c2c(c3c1OC(C)(C)C=C3)OC[C@H](c1ccc(O)c3c1OC(C)(C)C=C3)C2=O.
What is the InChIKey of (3S)-5-hydroxy-3-(5-hydroxy-2,2-dimethylchromen-8-yl)-6,8,8-trimethyl-2,3-dihydropyrano[2,3-h]chromen-4-one?
The InChIKey is PSTQKUQNSTXUGU-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H26O6/c1-13-20(28)19-21(29)17(12-30-24(19)16-9-11-25(2,3)31-22(13)16)14-6-7-18(27)15-8-10-26(4,5)32-23(14)15/h6-11,17,27-28H,12H2,1-5H3/t17-/m1/s1.
What are the key properties of (3S)-5-hydroxy-3-(5-hydroxy-2,2-dimethylchromen-8-yl)-6,8,8-trimethyl-2,3-dihydropyrano[2,3-h]chromen-4-one?
(3S)-5-hydroxy-3-(5-hydroxy-2,2-dimethylchromen-8-yl)-6,8,8-trimethyl-2,3-dihydropyrano[2,3-h]chromen-4-one has a molecular weight of 434.49 g/mol, XLogP of 5.13, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-hydroxy-3-(5-hydroxy-2,2-dimethylchromen-8-yl)-6,8,8-trimethyl-2,3-dihydropyrano[2,3-h]chromen-4-one is sourced from PubChem (CID 162849320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).