(3aS,4R,9bR)-6-(ethoxymethyl)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol

C21H24O4 — CID 23648465

IUPAC(3aS,4R,9bR)-6-(ethoxymethyl)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol
SMILESCCOCc1cc(O)cc2c1O[C@@H](c1ccc(O)cc1)[C@H]1CCC[C@@H]21
InChIInChI=1S/C21H24O4/c1-2-24-12-14-10-16(23)11-19-17-4-3-5-18(17)20(25-21(14)19)13-6-8-15(22)9-7-13/h6-11,17-18,20,22-23H,2-5,12H2,1H3/t17-,18+,20+/m1/s1
InChIKeyPFCYQMFWFCEFGN-HBFSDRIKSA-N
MW340.42 g/mol
LogP4.65
Rot. Bonds4

About (3aS,4R,9bR)-6-(ethoxymethyl)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol

(3aS,4R,9bR)-6-(ethoxymethyl)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol (PubChem CID 23648465) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is (3aS,4R,9bR)-6-(ethoxymethyl)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol.

Molecular Properties

Compound Name(3aS,4R,9bR)-6-(ethoxymethyl)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol
PubChem CID23648465
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Name(3aS,4R,9bR)-6-(ethoxymethyl)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol
SMILESCCOCc1cc(O)cc2c1O[C@@H](c1ccc(O)cc1)[C@H]1CCC[C@@H]21
InChIInChI=1S/C21H24O4/c1-2-24-12-14-10-16(23)11-19-17-4-3-5-18(17)20(25-21(14)19)13-6-8-15(22)9-7-13/h6-11,17-18,20,22-23H,2-5,12H2,1H3/t17-,18+,20+/m1/s1
InChIKeyPFCYQMFWFCEFGN-HBFSDRIKSA-N
XLogP4.65
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9bR)-6-(ethoxymethyl)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol?
The IUPAC name of (3aS,4R,9bR)-6-(ethoxymethyl)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol (CID 23648465) is (3aS,4R,9bR)-6-(ethoxymethyl)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol.
What is the SMILES notation for (3aS,4R,9bR)-6-(ethoxymethyl)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol?
The canonical SMILES for (3aS,4R,9bR)-6-(ethoxymethyl)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol is CCOCc1cc(O)cc2c1O[C@@H](c1ccc(O)cc1)[C@H]1CCC[C@@H]21.
What is the InChIKey of (3aS,4R,9bR)-6-(ethoxymethyl)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol?
The InChIKey is PFCYQMFWFCEFGN-HBFSDRIKSA-N. The full InChI is InChI=1S/C21H24O4/c1-2-24-12-14-10-16(23)11-19-17-4-3-5-18(17)20(25-21(14)19)13-6-8-15(22)9-7-13/h6-11,17-18,20,22-23H,2-5,12H2,1H3/t17-,18+,20+/m1/s1.
What are the key properties of (3aS,4R,9bR)-6-(ethoxymethyl)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol?
(3aS,4R,9bR)-6-(ethoxymethyl)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol has a molecular weight of 340.42 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,9bR)-6-(ethoxymethyl)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol is sourced from PubChem (CID 23648465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).