(3S)-3-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-benzo[f]chromen-1-ol

C22H22O5 — CID 59656246

IUPAC(3S)-3-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-benzo[f]chromen-1-ol
SMILESCOc1cc([C@@H]2CC(O)c3c(ccc4ccccc34)O2)cc(OC)c1OC
InChIInChI=1S/C22H22O5/c1-24-19-10-14(11-20(25-2)22(19)26-3)18-12-16(23)21-15-7-5-4-6-13(15)8-9-17(21)27-18/h4-11,16,18,23H,12H2,1-3H3/t16?,18-/m0/s1
InChIKeyVZTRGMXCWAMDQO-DAFXYXGESA-N
MW366.41 g/mol
LogP4.42
Rot. Bonds4

About (3S)-3-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-benzo[f]chromen-1-ol

(3S)-3-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-benzo[f]chromen-1-ol (PubChem CID 59656246) has the molecular formula C22H22O5 and a molecular weight of 366.41 g/mol. Its IUPAC name is (3S)-3-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-benzo[f]chromen-1-ol.

Molecular Properties

Compound Name(3S)-3-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-benzo[f]chromen-1-ol
PubChem CID59656246
Molecular FormulaC22H22O5
Molecular Weight366.41 g/mol
Exact Mass366.15
IUPAC Name(3S)-3-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-benzo[f]chromen-1-ol
SMILESCOc1cc([C@@H]2CC(O)c3c(ccc4ccccc34)O2)cc(OC)c1OC
InChIInChI=1S/C22H22O5/c1-24-19-10-14(11-20(25-2)22(19)26-3)18-12-16(23)21-15-7-5-4-6-13(15)8-9-17(21)27-18/h4-11,16,18,23H,12H2,1-3H3/t16?,18-/m0/s1
InChIKeyVZTRGMXCWAMDQO-DAFXYXGESA-N
XLogP4.42
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-benzo[f]chromen-1-ol?
The IUPAC name of (3S)-3-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-benzo[f]chromen-1-ol (CID 59656246) is (3S)-3-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-benzo[f]chromen-1-ol.
What is the SMILES notation for (3S)-3-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-benzo[f]chromen-1-ol?
The canonical SMILES for (3S)-3-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-benzo[f]chromen-1-ol is COc1cc([C@@H]2CC(O)c3c(ccc4ccccc34)O2)cc(OC)c1OC.
What is the InChIKey of (3S)-3-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-benzo[f]chromen-1-ol?
The InChIKey is VZTRGMXCWAMDQO-DAFXYXGESA-N. The full InChI is InChI=1S/C22H22O5/c1-24-19-10-14(11-20(25-2)22(19)26-3)18-12-16(23)21-15-7-5-4-6-13(15)8-9-17(21)27-18/h4-11,16,18,23H,12H2,1-3H3/t16?,18-/m0/s1.
What are the key properties of (3S)-3-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-benzo[f]chromen-1-ol?
(3S)-3-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-benzo[f]chromen-1-ol has a molecular weight of 366.41 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-benzo[f]chromen-1-ol is sourced from PubChem (CID 59656246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).