(3S,4R)-4-ethoxy-2,2-dimethyl-3,4-dihydrochromen-3-ol

C13H18O3 — CID 177434477

IUPAC(3S,4R)-4-ethoxy-2,2-dimethyl-3,4-dihydrochromen-3-ol
SMILESCCO[C@@H]1c2ccccc2OC(C)(C)[C@H]1O
InChIInChI=1S/C13H18O3/c1-4-15-11-9-7-5-6-8-10(9)16-13(2,3)12(11)14/h5-8,11-12,14H,4H2,1-3H3/t11-,12+/m1/s1
InChIKeyRSYSCERJXBZUMF-NEPJUHHUSA-N
MW222.28 g/mol
LogP2.30
Rot. Bonds2

About (3S,4R)-4-ethoxy-2,2-dimethyl-3,4-dihydrochromen-3-ol

(3S,4R)-4-ethoxy-2,2-dimethyl-3,4-dihydrochromen-3-ol (PubChem CID 177434477) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (3S,4R)-4-ethoxy-2,2-dimethyl-3,4-dihydrochromen-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-ethoxy-2,2-dimethyl-3,4-dihydrochromen-3-ol
PubChem CID177434477
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(3S,4R)-4-ethoxy-2,2-dimethyl-3,4-dihydrochromen-3-ol
SMILESCCO[C@@H]1c2ccccc2OC(C)(C)[C@H]1O
InChIInChI=1S/C13H18O3/c1-4-15-11-9-7-5-6-8-10(9)16-13(2,3)12(11)14/h5-8,11-12,14H,4H2,1-3H3/t11-,12+/m1/s1
InChIKeyRSYSCERJXBZUMF-NEPJUHHUSA-N
XLogP2.30
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4R)-4-methoxy-2,2-dimethyl-3,4-dihydrochromen-3-ol
CID 134968733
ethane;2,2,3-trimethyl-3,4-dihydrochromen-4-ol
CID 90742078
(3R,4S)-4-(dimethylamino)-2,2-dimethyl-3,4-dihydrochromen-3-ol;hydrochloride
CID 70620580
1-ethoxy-2,3-dihydro-1H-inden-2-ol
CID 12602279
(3S,4R)-4-anilino-2,2-dimethyl-3,4-dihydrochromen-3-ol
CID 134962295
(3-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl) carbamate
CID 154161805
N-(2-methoxyethoxy)-2,2-dimethyl-3H-1-benzofuran-3-amine
CID 106701361
N-(2-ethoxypropyl)-2,2-dimethyl-3H-1-benzofuran-3-amine
CID 106701430
2-[(4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl)-methylamino]acetic acid
CID 82187158
N-(2-bromoprop-2-enyl)-2,2-dimethyl-3H-1-benzofuran-3-amine
CID 106701421
3-(azepan-1-yl)-2,2-dimethyl-3,4-dihydrochromen-4-ol
CID 82187151
N-(2,2-dimethyl-3H-1-benzofuran-3-yl)-2-ethoxypyridin-3-amine
CID 106700917

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-ethoxy-2,2-dimethyl-3,4-dihydrochromen-3-ol?
The IUPAC name of (3S,4R)-4-ethoxy-2,2-dimethyl-3,4-dihydrochromen-3-ol (CID 177434477) is (3S,4R)-4-ethoxy-2,2-dimethyl-3,4-dihydrochromen-3-ol.
What is the SMILES notation for (3S,4R)-4-ethoxy-2,2-dimethyl-3,4-dihydrochromen-3-ol?
The canonical SMILES for (3S,4R)-4-ethoxy-2,2-dimethyl-3,4-dihydrochromen-3-ol is CCO[C@@H]1c2ccccc2OC(C)(C)[C@H]1O.
What is the InChIKey of (3S,4R)-4-ethoxy-2,2-dimethyl-3,4-dihydrochromen-3-ol?
The InChIKey is RSYSCERJXBZUMF-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H18O3/c1-4-15-11-9-7-5-6-8-10(9)16-13(2,3)12(11)14/h5-8,11-12,14H,4H2,1-3H3/t11-,12+/m1/s1.
What are the key properties of (3S,4R)-4-ethoxy-2,2-dimethyl-3,4-dihydrochromen-3-ol?
(3S,4R)-4-ethoxy-2,2-dimethyl-3,4-dihydrochromen-3-ol has a molecular weight of 222.28 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-ethoxy-2,2-dimethyl-3,4-dihydrochromen-3-ol is sourced from PubChem (CID 177434477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).