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

C22H34O4 — CID 100943918

IUPAC1-(7-hydroxy-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)CCCC(C)CO)C1C2
InChIInChI=1S/C22H34O4/c1-14(13-23)6-5-7-15(2)16-10-11-22(3)18(16)12-17-19(24)8-9-20(25-4)21(17)26-22/h10,14-15,18,20,23H,5-9,11-13H2,1-4H3
InChIKeyYQNSDWMPJRRXJM-UHFFFAOYSA-N
MW362.51 g/mol
LogP4.18
Rot. Bonds7

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

1-(7-hydroxy-6-methylheptan-2-yl)-5-methoxy-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one (PubChem CID 100943918) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is 1-(7-hydroxy-6-methylheptan-2-yl)-5-methoxy-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one.

Molecular Properties

Compound Name1-(7-hydroxy-6-methylheptan-2-yl)-5-methoxy-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one
PubChem CID100943918
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name1-(7-hydroxy-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)CCCC(C)CO)C1C2
InChIInChI=1S/C22H34O4/c1-14(13-23)6-5-7-15(2)16-10-11-22(3)18(16)12-17-19(24)8-9-20(25-4)21(17)26-22/h10,14-15,18,20,23H,5-9,11-13H2,1-4H3
InChIKeyYQNSDWMPJRRXJM-UHFFFAOYSA-N
XLogP4.18
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(7-hydroxy-6-methylheptan-2-yl)-5-methoxy-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one?
The IUPAC name of 1-(7-hydroxy-6-methylheptan-2-yl)-5-methoxy-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one (CID 100943918) is 1-(7-hydroxy-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-(7-hydroxy-6-methylheptan-2-yl)-5-methoxy-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one?
The canonical SMILES for 1-(7-hydroxy-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)CCCC(C)CO)C1C2.
What is the InChIKey of 1-(7-hydroxy-6-methylheptan-2-yl)-5-methoxy-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one?
The InChIKey is YQNSDWMPJRRXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4/c1-14(13-23)6-5-7-15(2)16-10-11-22(3)18(16)12-17-19(24)8-9-20(25-4)21(17)26-22/h10,14-15,18,20,23H,5-9,11-13H2,1-4H3.
What are the key properties of 1-(7-hydroxy-6-methylheptan-2-yl)-5-methoxy-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one?
1-(7-hydroxy-6-methylheptan-2-yl)-5-methoxy-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one has a molecular weight of 362.51 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-hydroxy-6-methylheptan-2-yl)-5-methoxy-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one is sourced from PubChem (CID 100943918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).