2-ethynyl-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol

C20H18O3 — CID 72756627

IUPAC2-ethynyl-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol
SMILESC#CC1CC2c3cc(O)ccc3OC(c3ccc(O)cc3)C2C1
InChIInChI=1S/C20H18O3/c1-2-12-9-16-17-11-15(22)7-8-19(17)23-20(18(16)10-12)13-3-5-14(21)6-4-13/h1,3-8,11-12,16,18,20-22H,9-10H2
InChIKeyPLRDVEMFZFYUOT-UHFFFAOYSA-N
MW306.36 g/mol
LogP3.97
Rot. Bonds1

About 2-ethynyl-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol

2-ethynyl-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol (PubChem CID 72756627) has the molecular formula C20H18O3 and a molecular weight of 306.36 g/mol. Its IUPAC name is 2-ethynyl-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol.

Molecular Properties

Compound Name2-ethynyl-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol
PubChem CID72756627
Molecular FormulaC20H18O3
Molecular Weight306.36 g/mol
Exact Mass306.13
IUPAC Name2-ethynyl-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol
SMILESC#CC1CC2c3cc(O)ccc3OC(c3ccc(O)cc3)C2C1
InChIInChI=1S/C20H18O3/c1-2-12-9-16-17-11-15(22)7-8-19(17)23-20(18(16)10-12)13-3-5-14(21)6-4-13/h1,3-8,11-12,16,18,20-22H,9-10H2
InChIKeyPLRDVEMFZFYUOT-UHFFFAOYSA-N
XLogP3.97
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol?
The IUPAC name of 2-ethynyl-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol (CID 72756627) is 2-ethynyl-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol.
What is the SMILES notation for 2-ethynyl-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol?
The canonical SMILES for 2-ethynyl-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol is C#CC1CC2c3cc(O)ccc3OC(c3ccc(O)cc3)C2C1.
What is the InChIKey of 2-ethynyl-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol?
The InChIKey is PLRDVEMFZFYUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O3/c1-2-12-9-16-17-11-15(22)7-8-19(17)23-20(18(16)10-12)13-3-5-14(21)6-4-13/h1,3-8,11-12,16,18,20-22H,9-10H2.
What are the key properties of 2-ethynyl-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol?
2-ethynyl-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol has a molecular weight of 306.36 g/mol, XLogP of 3.97, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol is sourced from PubChem (CID 72756627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).