(2S,3aS,4R,9bR)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromene-2,8-diol

C18H18O4 — CID 11185602

IUPAC(2S,3aS,4R,9bR)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromene-2,8-diol
SMILESOc1ccc([C@@H]2Oc3ccc(O)cc3[C@@H]3C[C@H](O)C[C@@H]32)cc1
InChIInChI=1S/C18H18O4/c19-11-3-1-10(2-4-11)18-16-9-13(21)8-14(16)15-7-12(20)5-6-17(15)22-18/h1-7,13-14,16,18-21H,8-9H2/t13-,14-,16-,18-/m0/s1
InChIKeyGDECHFMJVSCLDE-DNUAJFIVSA-N
MW298.34 g/mol
LogP3.09
Rot. Bonds1

About (2S,3aS,4R,9bR)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromene-2,8-diol

(2S,3aS,4R,9bR)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromene-2,8-diol (PubChem CID 11185602) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is (2S,3aS,4R,9bR)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromene-2,8-diol.

Molecular Properties

Compound Name(2S,3aS,4R,9bR)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromene-2,8-diol
PubChem CID11185602
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name(2S,3aS,4R,9bR)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromene-2,8-diol
SMILESOc1ccc([C@@H]2Oc3ccc(O)cc3[C@@H]3C[C@H](O)C[C@@H]32)cc1
InChIInChI=1S/C18H18O4/c19-11-3-1-10(2-4-11)18-16-9-13(21)8-14(16)15-7-12(20)5-6-17(15)22-18/h1-7,13-14,16,18-21H,8-9H2/t13-,14-,16-,18-/m0/s1
InChIKeyGDECHFMJVSCLDE-DNUAJFIVSA-N
XLogP3.09
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,4R,9bR)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromene-2,8-diol?
The IUPAC name of (2S,3aS,4R,9bR)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromene-2,8-diol (CID 11185602) is (2S,3aS,4R,9bR)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromene-2,8-diol.
What is the SMILES notation for (2S,3aS,4R,9bR)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromene-2,8-diol?
The canonical SMILES for (2S,3aS,4R,9bR)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromene-2,8-diol is Oc1ccc([C@@H]2Oc3ccc(O)cc3[C@@H]3C[C@H](O)C[C@@H]32)cc1.
What is the InChIKey of (2S,3aS,4R,9bR)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromene-2,8-diol?
The InChIKey is GDECHFMJVSCLDE-DNUAJFIVSA-N. The full InChI is InChI=1S/C18H18O4/c19-11-3-1-10(2-4-11)18-16-9-13(21)8-14(16)15-7-12(20)5-6-17(15)22-18/h1-7,13-14,16,18-21H,8-9H2/t13-,14-,16-,18-/m0/s1.
What are the key properties of (2S,3aS,4R,9bR)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromene-2,8-diol?
(2S,3aS,4R,9bR)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromene-2,8-diol has a molecular weight of 298.34 g/mol, XLogP of 3.09, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,4R,9bR)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromene-2,8-diol is sourced from PubChem (CID 11185602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).