(3S)-2,2-dimethyl-5-(2-phenylethyl)-3,4-dihydrochromene-3,7-diol

C19H22O3 — CID 163030346

IUPAC(3S)-2,2-dimethyl-5-(2-phenylethyl)-3,4-dihydrochromene-3,7-diol
SMILESCC1(C)Oc2cc(O)cc(CCc3ccccc3)c2C[C@@H]1O
InChIInChI=1S/C19H22O3/c1-19(2)18(21)12-16-14(10-15(20)11-17(16)22-19)9-8-13-6-4-3-5-7-13/h3-7,10-11,18,20-21H,8-9,12H2,1-2H3/t18-/m0/s1
InChIKeyOPSZZSNWNPEPMW-SFHVURJKSA-N
MW298.38 g/mol
LogP3.25
Rot. Bonds3

About (3S)-2,2-dimethyl-5-(2-phenylethyl)-3,4-dihydrochromene-3,7-diol

(3S)-2,2-dimethyl-5-(2-phenylethyl)-3,4-dihydrochromene-3,7-diol (PubChem CID 163030346) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is (3S)-2,2-dimethyl-5-(2-phenylethyl)-3,4-dihydrochromene-3,7-diol.

Molecular Properties

Compound Name(3S)-2,2-dimethyl-5-(2-phenylethyl)-3,4-dihydrochromene-3,7-diol
PubChem CID163030346
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Name(3S)-2,2-dimethyl-5-(2-phenylethyl)-3,4-dihydrochromene-3,7-diol
SMILESCC1(C)Oc2cc(O)cc(CCc3ccccc3)c2C[C@@H]1O
InChIInChI=1S/C19H22O3/c1-19(2)18(21)12-16-14(10-15(20)11-17(16)22-19)9-8-13-6-4-3-5-7-13/h3-7,10-11,18,20-21H,8-9,12H2,1-2H3/t18-/m0/s1
InChIKeyOPSZZSNWNPEPMW-SFHVURJKSA-N
XLogP3.25
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-2,2-dimethyl-5-(2-phenylethyl)-3,4-dihydrochromene-3,7-diol?
The IUPAC name of (3S)-2,2-dimethyl-5-(2-phenylethyl)-3,4-dihydrochromene-3,7-diol (CID 163030346) is (3S)-2,2-dimethyl-5-(2-phenylethyl)-3,4-dihydrochromene-3,7-diol.
What is the SMILES notation for (3S)-2,2-dimethyl-5-(2-phenylethyl)-3,4-dihydrochromene-3,7-diol?
The canonical SMILES for (3S)-2,2-dimethyl-5-(2-phenylethyl)-3,4-dihydrochromene-3,7-diol is CC1(C)Oc2cc(O)cc(CCc3ccccc3)c2C[C@@H]1O.
What is the InChIKey of (3S)-2,2-dimethyl-5-(2-phenylethyl)-3,4-dihydrochromene-3,7-diol?
The InChIKey is OPSZZSNWNPEPMW-SFHVURJKSA-N. The full InChI is InChI=1S/C19H22O3/c1-19(2)18(21)12-16-14(10-15(20)11-17(16)22-19)9-8-13-6-4-3-5-7-13/h3-7,10-11,18,20-21H,8-9,12H2,1-2H3/t18-/m0/s1.
What are the key properties of (3S)-2,2-dimethyl-5-(2-phenylethyl)-3,4-dihydrochromene-3,7-diol?
(3S)-2,2-dimethyl-5-(2-phenylethyl)-3,4-dihydrochromene-3,7-diol has a molecular weight of 298.38 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,2-dimethyl-5-(2-phenylethyl)-3,4-dihydrochromene-3,7-diol is sourced from PubChem (CID 163030346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).