(3S)-3,5-dihydroxy-9-(4-hydroxyphenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-f]chromen-10-one

C20H18O6 — CID 125115313

IUPAC(3S)-3,5-dihydroxy-9-(4-hydroxyphenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-f]chromen-10-one
SMILESCC1(C)Oc2c(c(O)cc3occ(-c4ccc(O)cc4)c(=O)c23)C[C@@H]1O
InChIInChI=1S/C20H18O6/c1-20(2)16(23)7-12-14(22)8-15-17(19(12)26-20)18(24)13(9-25-15)10-3-5-11(21)6-4-10/h3-6,8-9,16,21-23H,7H2,1-2H3/t16-/m0/s1
InChIKeyHFVFEMFAVPWVDX-INIZCTEOSA-N
MW354.36 g/mol
LogP2.95
Rot. Bonds1

About (3S)-3,5-dihydroxy-9-(4-hydroxyphenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-f]chromen-10-one

(3S)-3,5-dihydroxy-9-(4-hydroxyphenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-f]chromen-10-one (PubChem CID 125115313) has the molecular formula C20H18O6 and a molecular weight of 354.36 g/mol. Its IUPAC name is (3S)-3,5-dihydroxy-9-(4-hydroxyphenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-f]chromen-10-one.

Molecular Properties

Compound Name(3S)-3,5-dihydroxy-9-(4-hydroxyphenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-f]chromen-10-one
PubChem CID125115313
Molecular FormulaC20H18O6
Molecular Weight354.36 g/mol
Exact Mass354.11
IUPAC Name(3S)-3,5-dihydroxy-9-(4-hydroxyphenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-f]chromen-10-one
SMILESCC1(C)Oc2c(c(O)cc3occ(-c4ccc(O)cc4)c(=O)c23)C[C@@H]1O
InChIInChI=1S/C20H18O6/c1-20(2)16(23)7-12-14(22)8-15-17(19(12)26-20)18(24)13(9-25-15)10-3-5-11(21)6-4-10/h3-6,8-9,16,21-23H,7H2,1-2H3/t16-/m0/s1
InChIKeyHFVFEMFAVPWVDX-INIZCTEOSA-N
XLogP2.95
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3,5-dihydroxy-9-(3-methoxyphenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-f]chromen-10-one
CID 170983738
7-(2,4-dihydroxyphenyl)-3,5-dihydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one
CID 632833
3-hydroxy-5-(methoxymethoxy)-9-(3-methoxyphenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-f]chromen-10-one
CID 170983728
3-[(3R)-3,5-dihydroxy-8-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]-5,7-dihydroxychromen-4-one
CID 162959961
5,7-dihydroxy-3-[(3R)-3-hydroxy-5,6-dimethoxy-2,2-dimethyl-3,4-dihydrochromen-8-yl]chromen-4-one
CID 163032460
7-hydroxy-3-(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)chromen-4-one
CID 5320772
(3S)-3,5-dihydroxy-7-(7-hydroxy-2,2-dimethylchromen-6-yl)-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one
CID 162897017
CID 66722646
CID 66722646
3-[(3S)-3,7-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]-5-hydroxy-7-methoxychromen-4-one
CID 163067079
calcium;5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;hydride
CID 173012040
3,5,9-trihydroxy-2,2-dimethyl-11,11-bis(3-methylbut-2-enyl)-3,4-dihydropyrano[2,3-a]xanthene-10,12-dione
CID 135955994
7-(difluoromethoxy)-5-hydroxy-3-(4-hydroxyphenyl)chromen-4-one
CID 25061265

Frequently Asked Questions

What is the IUPAC name of (3S)-3,5-dihydroxy-9-(4-hydroxyphenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-f]chromen-10-one?
The IUPAC name of (3S)-3,5-dihydroxy-9-(4-hydroxyphenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-f]chromen-10-one (CID 125115313) is (3S)-3,5-dihydroxy-9-(4-hydroxyphenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-f]chromen-10-one.
What is the SMILES notation for (3S)-3,5-dihydroxy-9-(4-hydroxyphenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-f]chromen-10-one?
The canonical SMILES for (3S)-3,5-dihydroxy-9-(4-hydroxyphenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-f]chromen-10-one is CC1(C)Oc2c(c(O)cc3occ(-c4ccc(O)cc4)c(=O)c23)C[C@@H]1O.
What is the InChIKey of (3S)-3,5-dihydroxy-9-(4-hydroxyphenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-f]chromen-10-one?
The InChIKey is HFVFEMFAVPWVDX-INIZCTEOSA-N. The full InChI is InChI=1S/C20H18O6/c1-20(2)16(23)7-12-14(22)8-15-17(19(12)26-20)18(24)13(9-25-15)10-3-5-11(21)6-4-10/h3-6,8-9,16,21-23H,7H2,1-2H3/t16-/m0/s1.
What are the key properties of (3S)-3,5-dihydroxy-9-(4-hydroxyphenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-f]chromen-10-one?
(3S)-3,5-dihydroxy-9-(4-hydroxyphenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-f]chromen-10-one has a molecular weight of 354.36 g/mol, XLogP of 2.95, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3,5-dihydroxy-9-(4-hydroxyphenyl)-2,2-dimethyl-3,4-dihydropyrano[2,3-f]chromen-10-one is sourced from PubChem (CID 125115313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).