(3aR,4S,9bS)-8-methyl-4-(4-methylphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromene

C20H22O — CID 58862275

IUPAC(3aR,4S,9bS)-8-methyl-4-(4-methylphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromene
SMILESCc1ccc([C@H]2Oc3ccc(C)cc3[C@H]3CCC[C@H]32)cc1
InChIInChI=1S/C20H22O/c1-13-6-9-15(10-7-13)20-17-5-3-4-16(17)18-12-14(2)8-11-19(18)21-20/h6-12,16-17,20H,3-5H2,1-2H3/t16-,17+,20+/m0/s1
InChIKeyQDJJIALMLCXPEX-SQGPQFPESA-N
MW278.40 g/mol
LogP5.32
Rot. Bonds1

About (3aR,4S,9bS)-8-methyl-4-(4-methylphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromene

(3aR,4S,9bS)-8-methyl-4-(4-methylphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromene (PubChem CID 58862275) has the molecular formula C20H22O and a molecular weight of 278.40 g/mol. Its IUPAC name is (3aR,4S,9bS)-8-methyl-4-(4-methylphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromene.

Molecular Properties

Compound Name(3aR,4S,9bS)-8-methyl-4-(4-methylphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromene
PubChem CID58862275
Molecular FormulaC20H22O
Molecular Weight278.40 g/mol
Exact Mass278.17
IUPAC Name(3aR,4S,9bS)-8-methyl-4-(4-methylphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromene
SMILESCc1ccc([C@H]2Oc3ccc(C)cc3[C@H]3CCC[C@H]32)cc1
InChIInChI=1S/C20H22O/c1-13-6-9-15(10-7-13)20-17-5-3-4-16(17)18-12-14(2)8-11-19(18)21-20/h6-12,16-17,20H,3-5H2,1-2H3/t16-,17+,20+/m0/s1
InChIKeyQDJJIALMLCXPEX-SQGPQFPESA-N
XLogP5.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.40
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9bS)-8-methyl-4-(4-methylphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromene?
The IUPAC name of (3aR,4S,9bS)-8-methyl-4-(4-methylphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromene (CID 58862275) is (3aR,4S,9bS)-8-methyl-4-(4-methylphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromene.
What is the SMILES notation for (3aR,4S,9bS)-8-methyl-4-(4-methylphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromene?
The canonical SMILES for (3aR,4S,9bS)-8-methyl-4-(4-methylphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromene is Cc1ccc([C@H]2Oc3ccc(C)cc3[C@H]3CCC[C@H]32)cc1.
What is the InChIKey of (3aR,4S,9bS)-8-methyl-4-(4-methylphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromene?
The InChIKey is QDJJIALMLCXPEX-SQGPQFPESA-N. The full InChI is InChI=1S/C20H22O/c1-13-6-9-15(10-7-13)20-17-5-3-4-16(17)18-12-14(2)8-11-19(18)21-20/h6-12,16-17,20H,3-5H2,1-2H3/t16-,17+,20+/m0/s1.
What are the key properties of (3aR,4S,9bS)-8-methyl-4-(4-methylphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromene?
(3aR,4S,9bS)-8-methyl-4-(4-methylphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromene has a molecular weight of 278.40 g/mol, XLogP of 5.32, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,9bS)-8-methyl-4-(4-methylphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromene is sourced from PubChem (CID 58862275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).