(3S)-2-ethyl-2-propan-2-yl-3,4-dihydrochromene-3,5,7-triol

C14H20O4 — CID 155020433

IUPAC(3S)-2-ethyl-2-propan-2-yl-3,4-dihydrochromene-3,5,7-triol
SMILESCCC1(C(C)C)Oc2cc(O)cc(O)c2C[C@@H]1O
InChIInChI=1S/C14H20O4/c1-4-14(8(2)3)13(17)7-10-11(16)5-9(15)6-12(10)18-14/h5-6,8,13,15-17H,4,7H2,1-3H3/t13-,14?/m0/s1
InChIKeyJOBHIUJBNXNRLX-LSLKUGRBSA-N
MW252.31 g/mol
LogP2.20
Rot. Bonds2

About (3S)-2-ethyl-2-propan-2-yl-3,4-dihydrochromene-3,5,7-triol

(3S)-2-ethyl-2-propan-2-yl-3,4-dihydrochromene-3,5,7-triol (PubChem CID 155020433) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is (3S)-2-ethyl-2-propan-2-yl-3,4-dihydrochromene-3,5,7-triol.

Molecular Properties

Compound Name(3S)-2-ethyl-2-propan-2-yl-3,4-dihydrochromene-3,5,7-triol
PubChem CID155020433
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name(3S)-2-ethyl-2-propan-2-yl-3,4-dihydrochromene-3,5,7-triol
SMILESCCC1(C(C)C)Oc2cc(O)cc(O)c2C[C@@H]1O
InChIInChI=1S/C14H20O4/c1-4-14(8(2)3)13(17)7-10-11(16)5-9(15)6-12(10)18-14/h5-6,8,13,15-17H,4,7H2,1-3H3/t13-,14?/m0/s1
InChIKeyJOBHIUJBNXNRLX-LSLKUGRBSA-N
XLogP2.20
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydrochromene-2,3,5,7-tetrol
CID 171148392
2-(3,4-dihydroxyphenyl)-2-(2-hydroxyethoxy)-3,4-dihydrochromene-3,5,7-triol
CID 54127670
1-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromen-2-yl]pentadecan-1-one
CID 91510891
1-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromen-2-yl]octan-1-one
CID 22071210
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromene-2-carbaldehyde
CID 91468798
2-(3,4-dihydroxyphenyl)-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydrochromene-3,5,7-triol
CID 68909708
(2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydrochromen-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
CID 11734547
actinium;(2S,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 59086270
2,2-diethyl-5,7-dihydroxy-3H-chromen-4-one
CID 25094513
(2R,3S)-2-(3,4,5-trihydroxy-6-methylcyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 163738185
(3S)-2,2-dimethyl-5-(2-phenylethyl)-3,4-dihydrochromene-3,7-diol
CID 163030346
(2R)-2-(3,4-dihydroxyphenyl)-4H-chromene-2,3,3,5,7-pentol;(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydrochromene-2,3,5,7-tetrol;(2S,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 159372603

Frequently Asked Questions

What is the IUPAC name of (3S)-2-ethyl-2-propan-2-yl-3,4-dihydrochromene-3,5,7-triol?
The IUPAC name of (3S)-2-ethyl-2-propan-2-yl-3,4-dihydrochromene-3,5,7-triol (CID 155020433) is (3S)-2-ethyl-2-propan-2-yl-3,4-dihydrochromene-3,5,7-triol.
What is the SMILES notation for (3S)-2-ethyl-2-propan-2-yl-3,4-dihydrochromene-3,5,7-triol?
The canonical SMILES for (3S)-2-ethyl-2-propan-2-yl-3,4-dihydrochromene-3,5,7-triol is CCC1(C(C)C)Oc2cc(O)cc(O)c2C[C@@H]1O.
What is the InChIKey of (3S)-2-ethyl-2-propan-2-yl-3,4-dihydrochromene-3,5,7-triol?
The InChIKey is JOBHIUJBNXNRLX-LSLKUGRBSA-N. The full InChI is InChI=1S/C14H20O4/c1-4-14(8(2)3)13(17)7-10-11(16)5-9(15)6-12(10)18-14/h5-6,8,13,15-17H,4,7H2,1-3H3/t13-,14?/m0/s1.
What are the key properties of (3S)-2-ethyl-2-propan-2-yl-3,4-dihydrochromene-3,5,7-triol?
(3S)-2-ethyl-2-propan-2-yl-3,4-dihydrochromene-3,5,7-triol has a molecular weight of 252.31 g/mol, XLogP of 2.20, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-ethyl-2-propan-2-yl-3,4-dihydrochromene-3,5,7-triol is sourced from PubChem (CID 155020433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).