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

C22H34O5 — CID 100943923

IUPAC1-(5,6-dihydroxy-6-methylheptan-2-yl)-5-methoxy-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one
SMILESCOC1CCC(=O)C2=C1OC1(C)CC=C(C(C)CCC(O)C(C)(C)O)C1C2
InChIInChI=1S/C22H34O5/c1-13(6-9-19(24)21(2,3)25)14-10-11-22(4)16(14)12-15-17(23)7-8-18(26-5)20(15)27-22/h10,13,16,18-19,24-25H,6-9,11-12H2,1-5H3
InChIKeyYXQFYLGTHBJWPD-UHFFFAOYSA-N
MW378.51 g/mol
LogP3.29
Rot. Bonds6

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

1-(5,6-dihydroxy-6-methylheptan-2-yl)-5-methoxy-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one (PubChem CID 100943923) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is 1-(5,6-dihydroxy-6-methylheptan-2-yl)-5-methoxy-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-methoxy-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one
PubChem CID100943923
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Name1-(5,6-dihydroxy-6-methylheptan-2-yl)-5-methoxy-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one
SMILESCOC1CCC(=O)C2=C1OC1(C)CC=C(C(C)CCC(O)C(C)(C)O)C1C2
InChIInChI=1S/C22H34O5/c1-13(6-9-19(24)21(2,3)25)14-10-11-22(4)16(14)12-15-17(23)7-8-18(26-5)20(15)27-22/h10,13,16,18-19,24-25H,6-9,11-12H2,1-5H3
InChIKeyYXQFYLGTHBJWPD-UHFFFAOYSA-N
XLogP3.29
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 53.29
H-Bond Donors ≤ 52
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-methoxy-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-methoxy-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one (CID 100943923) is 1-(5,6-dihydroxy-6-methylheptan-2-yl)-5-methoxy-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-methoxy-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-methoxy-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one is COC1CCC(=O)C2=C1OC1(C)CC=C(C(C)CCC(O)C(C)(C)O)C1C2.
What is the InChIKey of 1-(5,6-dihydroxy-6-methylheptan-2-yl)-5-methoxy-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one?
The InChIKey is YXQFYLGTHBJWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O5/c1-13(6-9-19(24)21(2,3)25)14-10-11-22(4)16(14)12-15-17(23)7-8-18(26-5)20(15)27-22/h10,13,16,18-19,24-25H,6-9,11-12H2,1-5H3.
What are the key properties of 1-(5,6-dihydroxy-6-methylheptan-2-yl)-5-methoxy-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one?
1-(5,6-dihydroxy-6-methylheptan-2-yl)-5-methoxy-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one has a molecular weight of 378.51 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 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-methoxy-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one is sourced from PubChem (CID 100943923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).