Tricycloalternarene 1a

C21H32O4 — CID 101936006

IUPAC5-hydroxy-1-(7-hydroxy-6-methylheptan-2-yl)-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one
SMILESCC(CCCC(C)C1=CCC2(C1CC3=C(O2)C(CCC3=O)O)C)CO
InChIInChI=1S/C21H32O4/c1-13(12-22)5-4-6-14(2)15-9-10-21(3)17(15)11-16-18(23)7-8-19(24)20(16)25-21/h9,13-14,17,19,22,24H,4-8,10-12H2,1-3H3
InChIKeyRLDBNHGDPQOYER-UHFFFAOYSA-N
MW348.50 g/mol
LogP2.40
Rot. Bonds6

About Tricycloalternarene 1a

Tricycloalternarene 1a (PubChem CID 101936006) has the molecular formula C21H32O4 and a molecular weight of 348.50 g/mol. Its IUPAC name is 5-hydroxy-1-(7-hydroxy-6-methylheptan-2-yl)-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one.

Molecular Properties

Compound NameTricycloalternarene 1a
PubChem CID101936006
Molecular FormulaC21H32O4
Molecular Weight348.50 g/mol
Exact Mass348.23
IUPAC Name5-hydroxy-1-(7-hydroxy-6-methylheptan-2-yl)-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one
SMILESCC(CCCC(C)C1=CCC2(C1CC3=C(O2)C(CCC3=O)O)C)CO
InChIInChI=1S/C21H32O4/c1-13(12-22)5-4-6-14(2)15-9-10-21(3)17(15)11-16-18(23)7-8-19(24)20(16)25-21/h9,13-14,17,19,22,24H,4-8,10-12H2,1-3H3
InChIKeyRLDBNHGDPQOYER-UHFFFAOYSA-N
XLogP2.40
TPSA66.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity591

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.50
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-hydroxy-1-[(E)-7-hydroxy-6-methylhept-5-en-2-yl]-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one
CID 6443493
Pestaloficiol I
CID 44254250
Bicycloalternarene F
CID 72704671
(1R,3aR,5S,7R,9aS)-5-hydroxy-1-(2-hydroxy-6-methylhept-5-en-2-yl)-7-methoxy-3a-methyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one
CID 72704672
Guignardone S
CID 132522954
Bca 4
CID 101718096
Tricycloalternarene 1b
CID 101936007
(3aR,7S,9aS)-7-hydroxy-1-[6-(hydroxymethyl)-5-oxohept-6-en-2-yl]-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one
CID 122221348
Tricycloalternarene 3a
CID 15720100
CID 127037596
CID 127037596
Guignardone H
CID 127037597
Pestaloficiol G/H
CID 46883379

Frequently Asked Questions

What is the IUPAC name of Tricycloalternarene 1a?
The IUPAC name of Tricycloalternarene 1a (CID 101936006) is 5-hydroxy-1-(7-hydroxy-6-methylheptan-2-yl)-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one.
What is the SMILES notation for Tricycloalternarene 1a?
The canonical SMILES for Tricycloalternarene 1a is CC(CCCC(C)C1=CCC2(C1CC3=C(O2)C(CCC3=O)O)C)CO.
What is the InChIKey of Tricycloalternarene 1a?
The InChIKey is RLDBNHGDPQOYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4/c1-13(12-22)5-4-6-14(2)15-9-10-21(3)17(15)11-16-18(23)7-8-19(24)20(16)25-21/h9,13-14,17,19,22,24H,4-8,10-12H2,1-3H3.
What are the key properties of Tricycloalternarene 1a?
Tricycloalternarene 1a has a molecular weight of 348.50 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Tricycloalternarene 1a is sourced from PubChem (CID 101936006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).