(2S)-2-(3,4-dihydroxyphenyl)-6,8-dimethyl-3,4-dihydro-2H-chromene-5,7-diol

C17H18O5 — CID 102055999

IUPAC(2S)-2-(3,4-dihydroxyphenyl)-6,8-dimethyl-3,4-dihydro-2H-chromene-5,7-diol
SMILESCc1c(O)c(C)c2c(c1O)CC[C@@H](c1ccc(O)c(O)c1)O2
InChIInChI=1S/C17H18O5/c1-8-15(20)9(2)17-11(16(8)21)4-6-14(22-17)10-3-5-12(18)13(19)7-10/h3,5,7,14,18-21H,4,6H2,1-2H3/t14-/m0/s1
InChIKeyHSHMNAZDBWPXCP-AWEZNQCLSA-N
MW302.33 g/mol
LogP3.19
Rot. Bonds1

About (2S)-2-(3,4-dihydroxyphenyl)-6,8-dimethyl-3,4-dihydro-2H-chromene-5,7-diol

(2S)-2-(3,4-dihydroxyphenyl)-6,8-dimethyl-3,4-dihydro-2H-chromene-5,7-diol (PubChem CID 102055999) has the molecular formula C17H18O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is (2S)-2-(3,4-dihydroxyphenyl)-6,8-dimethyl-3,4-dihydro-2H-chromene-5,7-diol.

Molecular Properties

Compound Name(2S)-2-(3,4-dihydroxyphenyl)-6,8-dimethyl-3,4-dihydro-2H-chromene-5,7-diol
PubChem CID102055999
Molecular FormulaC17H18O5
Molecular Weight302.33 g/mol
Exact Mass302.12
IUPAC Name(2S)-2-(3,4-dihydroxyphenyl)-6,8-dimethyl-3,4-dihydro-2H-chromene-5,7-diol
SMILESCc1c(O)c(C)c2c(c1O)CC[C@@H](c1ccc(O)c(O)c1)O2
InChIInChI=1S/C17H18O5/c1-8-15(20)9(2)17-11(16(8)21)4-6-14(22-17)10-3-5-12(18)13(19)7-10/h3,5,7,14,18-21H,4,6H2,1-2H3/t14-/m0/s1
InChIKeyHSHMNAZDBWPXCP-AWEZNQCLSA-N
XLogP3.19
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(4-hydroxyphenyl)-6,8-dimethyl-3,4-dihydro-2H-chromen-7-ol
CID 25186922
(2R)-8-[(2S)-5,7-dihydroxy-2-(3-hydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 142022323
5-(4-hydroxy-3-methylphenyl)oxolan-2-one
CID 130032868
4-(7-methoxy-3,4-dihydro-2H-chromen-2-yl)benzene-1,2-diol
CID 14157885
[(2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-3,4-dihydro-2H-chromen-7-yl] 3,4,5-trihydroxybenzoate
CID 162662101
5,7-dihydroxy-2-(4-hydroxyphenyl)-6,8-dimethyl-4H-chromen-3-one
CID 70402888
2-[[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-3,4-dihydro-2H-chromen-8-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 20979947
(4R)-4-(3,4-dihydroxyphenyl)-10,10,16,16-tetramethyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13)-trien-6-one
CID 163071345
(4S)-4-(3,4-dihydroxyphenyl)-10,10,16,16-tetramethyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13)-trien-6-one
CID 42608003
3,4-dihydroxybenzoic acid;5-[(2S)-5,7-dihydroxy-3,4-dihydro-2H-chromen-2-yl]benzene-1,2,3-triol
CID 166479592
2-[(2S,4S)-2-(3,4-dihydroxyphenyl)-8-[(2S,4R)-2-(3,4-dihydroxyphenyl)-8-[(2S,4R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-4-yl]benzene-1,3,5-triol
CID 143283323
(8S)-8-(3,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-3,4,7,8-tetrahydropyrano[3,2-g]chromen-6-one
CID 42608002

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dihydroxyphenyl)-6,8-dimethyl-3,4-dihydro-2H-chromene-5,7-diol?
The IUPAC name of (2S)-2-(3,4-dihydroxyphenyl)-6,8-dimethyl-3,4-dihydro-2H-chromene-5,7-diol (CID 102055999) is (2S)-2-(3,4-dihydroxyphenyl)-6,8-dimethyl-3,4-dihydro-2H-chromene-5,7-diol.
What is the SMILES notation for (2S)-2-(3,4-dihydroxyphenyl)-6,8-dimethyl-3,4-dihydro-2H-chromene-5,7-diol?
The canonical SMILES for (2S)-2-(3,4-dihydroxyphenyl)-6,8-dimethyl-3,4-dihydro-2H-chromene-5,7-diol is Cc1c(O)c(C)c2c(c1O)CC[C@@H](c1ccc(O)c(O)c1)O2.
What is the InChIKey of (2S)-2-(3,4-dihydroxyphenyl)-6,8-dimethyl-3,4-dihydro-2H-chromene-5,7-diol?
The InChIKey is HSHMNAZDBWPXCP-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H18O5/c1-8-15(20)9(2)17-11(16(8)21)4-6-14(22-17)10-3-5-12(18)13(19)7-10/h3,5,7,14,18-21H,4,6H2,1-2H3/t14-/m0/s1.
What are the key properties of (2S)-2-(3,4-dihydroxyphenyl)-6,8-dimethyl-3,4-dihydro-2H-chromene-5,7-diol?
(2S)-2-(3,4-dihydroxyphenyl)-6,8-dimethyl-3,4-dihydro-2H-chromene-5,7-diol has a molecular weight of 302.33 g/mol, XLogP of 3.19, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dihydroxyphenyl)-6,8-dimethyl-3,4-dihydro-2H-chromene-5,7-diol is sourced from PubChem (CID 102055999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).