ethane;(4R)-4-(4-hydroxyphenyl)-7-methyl-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol

C21H26O3 — CID 142244900

IUPACethane;(4R)-4-(4-hydroxyphenyl)-7-methyl-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol
SMILESCC.Cc1cc2c(cc1O)C1CCCC1[C@H](c1ccc(O)cc1)O2
InChIInChI=1S/C19H20O3.C2H6/c1-11-9-18-16(10-17(11)21)14-3-2-4-15(14)19(22-18)12-5-7-13(20)8-6-12;1-2/h5-10,14-15,19-21H,2-4H2,1H3;1-2H3/t14?,15?,19-;/m0./s1
InChIKeyXLGRYMJXAOIKAC-BTYLSSBNSA-N
MW326.44 g/mol
LogP5.45
Rot. Bonds1

About ethane;(4R)-4-(4-hydroxyphenyl)-7-methyl-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol

ethane;(4R)-4-(4-hydroxyphenyl)-7-methyl-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol (PubChem CID 142244900) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is ethane;(4R)-4-(4-hydroxyphenyl)-7-methyl-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol.

Molecular Properties

Compound Nameethane;(4R)-4-(4-hydroxyphenyl)-7-methyl-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol
PubChem CID142244900
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Nameethane;(4R)-4-(4-hydroxyphenyl)-7-methyl-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol
SMILESCC.Cc1cc2c(cc1O)C1CCCC1[C@H](c1ccc(O)cc1)O2
InChIInChI=1S/C19H20O3.C2H6/c1-11-9-18-16(10-17(11)21)14-3-2-4-15(14)19(22-18)12-5-7-13(20)8-6-12;1-2/h5-10,14-15,19-21H,2-4H2,1H3;1-2H3/t14?,15?,19-;/m0./s1
InChIKeyXLGRYMJXAOIKAC-BTYLSSBNSA-N
XLogP5.45
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.44
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;(4R)-4-(4-hydroxyphenyl)-7-methyl-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol?
The IUPAC name of ethane;(4R)-4-(4-hydroxyphenyl)-7-methyl-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol (CID 142244900) is ethane;(4R)-4-(4-hydroxyphenyl)-7-methyl-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol.
What is the SMILES notation for ethane;(4R)-4-(4-hydroxyphenyl)-7-methyl-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol?
The canonical SMILES for ethane;(4R)-4-(4-hydroxyphenyl)-7-methyl-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol is CC.Cc1cc2c(cc1O)C1CCCC1[C@H](c1ccc(O)cc1)O2.
What is the InChIKey of ethane;(4R)-4-(4-hydroxyphenyl)-7-methyl-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol?
The InChIKey is XLGRYMJXAOIKAC-BTYLSSBNSA-N. The full InChI is InChI=1S/C19H20O3.C2H6/c1-11-9-18-16(10-17(11)21)14-3-2-4-15(14)19(22-18)12-5-7-13(20)8-6-12;1-2/h5-10,14-15,19-21H,2-4H2,1H3;1-2H3/t14?,15?,19-;/m0./s1.
What are the key properties of ethane;(4R)-4-(4-hydroxyphenyl)-7-methyl-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol?
ethane;(4R)-4-(4-hydroxyphenyl)-7-methyl-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol has a molecular weight of 326.44 g/mol, XLogP of 5.45, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4R)-4-(4-hydroxyphenyl)-7-methyl-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol is sourced from PubChem (CID 142244900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).