8-[(3R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one

C21H22O8 — CID 169238740

IUPAC8-[(3R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
SMILESC[C@@H]1OC(c2c(O)cc(O)c3c2OC(c2ccc(O)cc2)CC3=O)[C@H](O)CC1O
InChIInChI=1S/C21H22O8/c1-9-12(23)6-16(27)20(28-9)19-14(25)7-13(24)18-15(26)8-17(29-21(18)19)10-2-4-11(22)5-3-10/h2-5,7,9,12,16-17,20,22-25,27H,6,8H2,1H3/t9-,12?,16+,17?,20?/m0/s1
InChIKeyFNMSVSQWJBEMAU-WCODTKDISA-N
MW402.40 g/mol
LogP2.08
Rot. Bonds2

About 8-[(3R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one

8-[(3R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one (PubChem CID 169238740) has the molecular formula C21H22O8 and a molecular weight of 402.40 g/mol. Its IUPAC name is 8-[(3R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name8-[(3R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
PubChem CID169238740
Molecular FormulaC21H22O8
Molecular Weight402.40 g/mol
Exact Mass402.13
IUPAC Name8-[(3R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
SMILESC[C@@H]1OC(c2c(O)cc(O)c3c2OC(c2ccc(O)cc2)CC3=O)[C@H](O)CC1O
InChIInChI=1S/C21H22O8/c1-9-12(23)6-16(27)20(28-9)19-14(25)7-13(24)18-15(26)8-17(29-21(18)19)10-2-4-11(22)5-3-10/h2-5,7,9,12,16-17,20,22-25,27H,6,8H2,1H3/t9-,12?,16+,17?,20?/m0/s1
InChIKeyFNMSVSQWJBEMAU-WCODTKDISA-N
XLogP2.08
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 52.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[(3R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one?
The IUPAC name of 8-[(3R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one (CID 169238740) is 8-[(3R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for 8-[(3R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one?
The canonical SMILES for 8-[(3R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one is C[C@@H]1OC(c2c(O)cc(O)c3c2OC(c2ccc(O)cc2)CC3=O)[C@H](O)CC1O.
What is the InChIKey of 8-[(3R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one?
The InChIKey is FNMSVSQWJBEMAU-WCODTKDISA-N. The full InChI is InChI=1S/C21H22O8/c1-9-12(23)6-16(27)20(28-9)19-14(25)7-13(24)18-15(26)8-17(29-21(18)19)10-2-4-11(22)5-3-10/h2-5,7,9,12,16-17,20,22-25,27H,6,8H2,1H3/t9-,12?,16+,17?,20?/m0/s1.
What are the key properties of 8-[(3R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one?
8-[(3R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one has a molecular weight of 402.40 g/mol, XLogP of 2.08, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 169238740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).