6-[(2S)-2,3-dihydroxy-3-methylbutyl]-3-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one

C21H22O8 — CID 163052210

IUPAC6-[(2S)-2,3-dihydroxy-3-methylbutyl]-3-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one
SMILESCOc1cc2occ(-c3ccc(O)cc3O)c(=O)c2c(O)c1C[C@H](O)C(C)(C)O
InChIInChI=1S/C21H22O8/c1-21(2,27)17(24)7-12-15(28-3)8-16-18(19(12)25)20(26)13(9-29-16)11-5-4-10(22)6-14(11)23/h4-6,8-9,17,22-25,27H,7H2,1-3H3/t17-/m0/s1
InChIKeyUPQXVSVMSCQAKG-KRWDZBQOSA-N
MW402.40 g/mol
LogP2.26
Rot. Bonds5

About 6-[(2S)-2,3-dihydroxy-3-methylbutyl]-3-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one

6-[(2S)-2,3-dihydroxy-3-methylbutyl]-3-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one (PubChem CID 163052210) has the molecular formula C21H22O8 and a molecular weight of 402.40 g/mol. Its IUPAC name is 6-[(2S)-2,3-dihydroxy-3-methylbutyl]-3-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one.

Molecular Properties

Compound Name6-[(2S)-2,3-dihydroxy-3-methylbutyl]-3-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one
PubChem CID163052210
Molecular FormulaC21H22O8
Molecular Weight402.40 g/mol
Exact Mass402.13
IUPAC Name6-[(2S)-2,3-dihydroxy-3-methylbutyl]-3-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one
SMILESCOc1cc2occ(-c3ccc(O)cc3O)c(=O)c2c(O)c1C[C@H](O)C(C)(C)O
InChIInChI=1S/C21H22O8/c1-21(2,27)17(24)7-12-15(28-3)8-16-18(19(12)25)20(26)13(9-29-16)11-5-4-10(22)6-14(11)23/h4-6,8-9,17,22-25,27H,7H2,1-3H3/t17-/m0/s1
InChIKeyUPQXVSVMSCQAKG-KRWDZBQOSA-N
XLogP2.26
TPSA140.59 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 52.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2,3-dihydroxy-3-methylbutyl]-3-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one?
The IUPAC name of 6-[(2S)-2,3-dihydroxy-3-methylbutyl]-3-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one (CID 163052210) is 6-[(2S)-2,3-dihydroxy-3-methylbutyl]-3-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one.
What is the SMILES notation for 6-[(2S)-2,3-dihydroxy-3-methylbutyl]-3-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one?
The canonical SMILES for 6-[(2S)-2,3-dihydroxy-3-methylbutyl]-3-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one is COc1cc2occ(-c3ccc(O)cc3O)c(=O)c2c(O)c1C[C@H](O)C(C)(C)O.
What is the InChIKey of 6-[(2S)-2,3-dihydroxy-3-methylbutyl]-3-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one?
The InChIKey is UPQXVSVMSCQAKG-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22O8/c1-21(2,27)17(24)7-12-15(28-3)8-16-18(19(12)25)20(26)13(9-29-16)11-5-4-10(22)6-14(11)23/h4-6,8-9,17,22-25,27H,7H2,1-3H3/t17-/m0/s1.
What are the key properties of 6-[(2S)-2,3-dihydroxy-3-methylbutyl]-3-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one?
6-[(2S)-2,3-dihydroxy-3-methylbutyl]-3-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one has a molecular weight of 402.40 g/mol, XLogP of 2.26, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-2,3-dihydroxy-3-methylbutyl]-3-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one is sourced from PubChem (CID 163052210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).