1-(5,6-dihydroxy-6-methylheptan-2-yl)-5-hydroxy-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one

C21H32O5 — CID 100943921

IUPAC1-(5,6-dihydroxy-6-methylheptan-2-yl)-5-hydroxy-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one
SMILESCC(CCC(O)C(C)(C)O)C1=CCC2(C)OC3=C(CC12)C(=O)CCC3O
InChIInChI=1S/C21H32O5/c1-12(5-8-18(24)20(2,3)25)13-9-10-21(4)15(13)11-14-16(22)6-7-17(23)19(14)26-21/h9,12,15,17-18,23-25H,5-8,10-11H2,1-4H3
InChIKeyJTDRYGZNULUXEU-UHFFFAOYSA-N
MW364.48 g/mol
LogP2.64
Rot. Bonds5

About 1-(5,6-dihydroxy-6-methylheptan-2-yl)-5-hydroxy-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one

1-(5,6-dihydroxy-6-methylheptan-2-yl)-5-hydroxy-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one (PubChem CID 100943921) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is 1-(5,6-dihydroxy-6-methylheptan-2-yl)-5-hydroxy-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one.

Molecular Properties

Compound Name1-(5,6-dihydroxy-6-methylheptan-2-yl)-5-hydroxy-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one
PubChem CID100943921
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name1-(5,6-dihydroxy-6-methylheptan-2-yl)-5-hydroxy-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one
SMILESCC(CCC(O)C(C)(C)O)C1=CCC2(C)OC3=C(CC12)C(=O)CCC3O
InChIInChI=1S/C21H32O5/c1-12(5-8-18(24)20(2,3)25)13-9-10-21(4)15(13)11-14-16(22)6-7-17(23)19(14)26-21/h9,12,15,17-18,23-25H,5-8,10-11H2,1-4H3
InChIKeyJTDRYGZNULUXEU-UHFFFAOYSA-N
XLogP2.64
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dihydroxy-6-methylheptan-2-yl)-5-hydroxy-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one?
The IUPAC name of 1-(5,6-dihydroxy-6-methylheptan-2-yl)-5-hydroxy-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one (CID 100943921) is 1-(5,6-dihydroxy-6-methylheptan-2-yl)-5-hydroxy-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one.
What is the SMILES notation for 1-(5,6-dihydroxy-6-methylheptan-2-yl)-5-hydroxy-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one?
The canonical SMILES for 1-(5,6-dihydroxy-6-methylheptan-2-yl)-5-hydroxy-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one is CC(CCC(O)C(C)(C)O)C1=CCC2(C)OC3=C(CC12)C(=O)CCC3O.
What is the InChIKey of 1-(5,6-dihydroxy-6-methylheptan-2-yl)-5-hydroxy-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one?
The InChIKey is JTDRYGZNULUXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O5/c1-12(5-8-18(24)20(2,3)25)13-9-10-21(4)15(13)11-14-16(22)6-7-17(23)19(14)26-21/h9,12,15,17-18,23-25H,5-8,10-11H2,1-4H3.
What are the key properties of 1-(5,6-dihydroxy-6-methylheptan-2-yl)-5-hydroxy-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one?
1-(5,6-dihydroxy-6-methylheptan-2-yl)-5-hydroxy-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one has a molecular weight of 364.48 g/mol, XLogP of 2.64, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dihydroxy-6-methylheptan-2-yl)-5-hydroxy-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one is sourced from PubChem (CID 100943921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).