5-hydroxy-6a-methyl-4-(3,5,5-trihydroxy-4-methyloct-1-en-6-ynyl)-1,3,3a,4,5,6-hexahydropentalen-2-one

C18H26O5 — CID 123925187

IUPAC5-hydroxy-6a-methyl-4-(3,5,5-trihydroxy-4-methyloct-1-en-6-ynyl)-1,3,3a,4,5,6-hexahydropentalen-2-one
SMILESCC#CC(O)(O)C(C)C(O)C=CC1C(O)CC2(C)CC(=O)CC12
InChIInChI=1S/C18H26O5/c1-4-7-18(22,23)11(2)15(20)6-5-13-14-8-12(19)9-17(14,3)10-16(13)21/h5-6,11,13-16,20-23H,8-10H2,1-3H3
InChIKeyMRUMLZFNCTWBCU-UHFFFAOYSA-N
MW322.40 g/mol
LogP0.61
Rot. Bonds4

About 5-hydroxy-6a-methyl-4-(3,5,5-trihydroxy-4-methyloct-1-en-6-ynyl)-1,3,3a,4,5,6-hexahydropentalen-2-one

5-hydroxy-6a-methyl-4-(3,5,5-trihydroxy-4-methyloct-1-en-6-ynyl)-1,3,3a,4,5,6-hexahydropentalen-2-one (PubChem CID 123925187) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is 5-hydroxy-6a-methyl-4-(3,5,5-trihydroxy-4-methyloct-1-en-6-ynyl)-1,3,3a,4,5,6-hexahydropentalen-2-one.

Molecular Properties

Compound Name5-hydroxy-6a-methyl-4-(3,5,5-trihydroxy-4-methyloct-1-en-6-ynyl)-1,3,3a,4,5,6-hexahydropentalen-2-one
PubChem CID123925187
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Name5-hydroxy-6a-methyl-4-(3,5,5-trihydroxy-4-methyloct-1-en-6-ynyl)-1,3,3a,4,5,6-hexahydropentalen-2-one
SMILESCC#CC(O)(O)C(C)C(O)C=CC1C(O)CC2(C)CC(=O)CC12
InChIInChI=1S/C18H26O5/c1-4-7-18(22,23)11(2)15(20)6-5-13-14-8-12(19)9-17(14,3)10-16(13)21/h5-6,11,13-16,20-23H,8-10H2,1-3H3
InChIKeyMRUMLZFNCTWBCU-UHFFFAOYSA-N
XLogP0.61
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-6a-methyl-4-(3,5,5-trihydroxy-4-methyloct-1-en-6-ynyl)-1,3,3a,4,5,6-hexahydropentalen-2-one?
The IUPAC name of 5-hydroxy-6a-methyl-4-(3,5,5-trihydroxy-4-methyloct-1-en-6-ynyl)-1,3,3a,4,5,6-hexahydropentalen-2-one (CID 123925187) is 5-hydroxy-6a-methyl-4-(3,5,5-trihydroxy-4-methyloct-1-en-6-ynyl)-1,3,3a,4,5,6-hexahydropentalen-2-one.
What is the SMILES notation for 5-hydroxy-6a-methyl-4-(3,5,5-trihydroxy-4-methyloct-1-en-6-ynyl)-1,3,3a,4,5,6-hexahydropentalen-2-one?
The canonical SMILES for 5-hydroxy-6a-methyl-4-(3,5,5-trihydroxy-4-methyloct-1-en-6-ynyl)-1,3,3a,4,5,6-hexahydropentalen-2-one is CC#CC(O)(O)C(C)C(O)C=CC1C(O)CC2(C)CC(=O)CC12.
What is the InChIKey of 5-hydroxy-6a-methyl-4-(3,5,5-trihydroxy-4-methyloct-1-en-6-ynyl)-1,3,3a,4,5,6-hexahydropentalen-2-one?
The InChIKey is MRUMLZFNCTWBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O5/c1-4-7-18(22,23)11(2)15(20)6-5-13-14-8-12(19)9-17(14,3)10-16(13)21/h5-6,11,13-16,20-23H,8-10H2,1-3H3.
What are the key properties of 5-hydroxy-6a-methyl-4-(3,5,5-trihydroxy-4-methyloct-1-en-6-ynyl)-1,3,3a,4,5,6-hexahydropentalen-2-one?
5-hydroxy-6a-methyl-4-(3,5,5-trihydroxy-4-methyloct-1-en-6-ynyl)-1,3,3a,4,5,6-hexahydropentalen-2-one has a molecular weight of 322.40 g/mol, XLogP of 0.61, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-6a-methyl-4-(3,5,5-trihydroxy-4-methyloct-1-en-6-ynyl)-1,3,3a,4,5,6-hexahydropentalen-2-one is sourced from PubChem (CID 123925187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).