4-[(3aS,4R,9bR)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-4-yl]phenol

C18H18O2 — CID 23648462

IUPAC4-[(3aS,4R,9bR)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-4-yl]phenol
SMILESOc1ccc([C@@H]2Oc3ccccc3[C@@H]3CCC[C@@H]32)cc1
InChIInChI=1S/C18H18O2/c19-13-10-8-12(9-11-13)18-16-6-3-5-14(16)15-4-1-2-7-17(15)20-18/h1-2,4,7-11,14,16,18-19H,3,5-6H2/t14-,16-,18-/m0/s1
InChIKeyKUGZPMBUEPNCPY-ZVZYQTTQSA-N
MW266.34 g/mol
LogP4.41
Rot. Bonds1

About 4-[(3aS,4R,9bR)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-4-yl]phenol

4-[(3aS,4R,9bR)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-4-yl]phenol (PubChem CID 23648462) has the molecular formula C18H18O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 4-[(3aS,4R,9bR)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-4-yl]phenol.

Molecular Properties

Compound Name4-[(3aS,4R,9bR)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-4-yl]phenol
PubChem CID23648462
Molecular FormulaC18H18O2
Molecular Weight266.34 g/mol
Exact Mass266.13
IUPAC Name4-[(3aS,4R,9bR)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-4-yl]phenol
SMILESOc1ccc([C@@H]2Oc3ccccc3[C@@H]3CCC[C@@H]32)cc1
InChIInChI=1S/C18H18O2/c19-13-10-8-12(9-11-13)18-16-6-3-5-14(16)15-4-1-2-7-17(15)20-18/h1-2,4,7-11,14,16,18-19H,3,5-6H2/t14-,16-,18-/m0/s1
InChIKeyKUGZPMBUEPNCPY-ZVZYQTTQSA-N
XLogP4.41
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,4R,9bR)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-4-yl]phenol?
The IUPAC name of 4-[(3aS,4R,9bR)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-4-yl]phenol (CID 23648462) is 4-[(3aS,4R,9bR)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-4-yl]phenol.
What is the SMILES notation for 4-[(3aS,4R,9bR)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-4-yl]phenol?
The canonical SMILES for 4-[(3aS,4R,9bR)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-4-yl]phenol is Oc1ccc([C@@H]2Oc3ccccc3[C@@H]3CCC[C@@H]32)cc1.
What is the InChIKey of 4-[(3aS,4R,9bR)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-4-yl]phenol?
The InChIKey is KUGZPMBUEPNCPY-ZVZYQTTQSA-N. The full InChI is InChI=1S/C18H18O2/c19-13-10-8-12(9-11-13)18-16-6-3-5-14(16)15-4-1-2-7-17(15)20-18/h1-2,4,7-11,14,16,18-19H,3,5-6H2/t14-,16-,18-/m0/s1.
What are the key properties of 4-[(3aS,4R,9bR)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-4-yl]phenol?
4-[(3aS,4R,9bR)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-4-yl]phenol has a molecular weight of 266.34 g/mol, XLogP of 4.41, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,4R,9bR)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-4-yl]phenol is sourced from PubChem (CID 23648462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).