Libertalide C

C15H24O3 — CID 139589848

IUPAC1-[(1R,2R,4aR,6R,8aS)-2,6-dihydroxy-1,2,6-trimethyl-5,7,8,8a-tetrahydro-4aH-naphthalen-1-yl]ethanone
SMILESCC(=O)[C@@]1([C@H]2CC[C@@](C[C@@H]2C=C[C@@]1(C)O)(C)O)C
InChIInChI=1S/C15H24O3/c1-10(16)15(4)12-6-7-13(2,17)9-11(12)5-8-14(15,3)18/h5,8,11-12,17-18H,6-7,9H2,1-4H3/t11-,12-,13+,14+,15+/m0/s1
InChIKeyYAYPYLHOLGSFLY-VQJWOFKYSA-N
MW252.35 g/mol
LogP1.50
Rot. Bonds1

About Libertalide C

Libertalide C (PubChem CID 139589848) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is 1-[(1R,2R,4aR,6R,8aS)-2,6-dihydroxy-1,2,6-trimethyl-5,7,8,8a-tetrahydro-4aH-naphthalen-1-yl]ethanone.

Molecular Properties

Compound NameLibertalide C
PubChem CID139589848
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name1-[(1R,2R,4aR,6R,8aS)-2,6-dihydroxy-1,2,6-trimethyl-5,7,8,8a-tetrahydro-4aH-naphthalen-1-yl]ethanone
SMILESCC(=O)[C@@]1([C@H]2CC[C@@](C[C@@H]2C=C[C@@]1(C)O)(C)O)C
InChIInChI=1S/C15H24O3/c1-10(16)15(4)12-6-7-13(2,17)9-11(12)5-8-14(15,3)18/h5,8,11-12,17-18H,6-7,9H2,1-4H3/t11-,12-,13+,14+,15+/m0/s1
InChIKeyYAYPYLHOLGSFLY-VQJWOFKYSA-N
XLogP1.50
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity403

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 Libertalide C?
The IUPAC name of Libertalide C (CID 139589848) is 1-[(1R,2R,4aR,6R,8aS)-2,6-dihydroxy-1,2,6-trimethyl-5,7,8,8a-tetrahydro-4aH-naphthalen-1-yl]ethanone.
What is the SMILES notation for Libertalide C?
The canonical SMILES for Libertalide C is CC(=O)[C@@]1([C@H]2CC[C@@](C[C@@H]2C=C[C@@]1(C)O)(C)O)C.
What is the InChIKey of Libertalide C?
The InChIKey is YAYPYLHOLGSFLY-VQJWOFKYSA-N. The full InChI is InChI=1S/C15H24O3/c1-10(16)15(4)12-6-7-13(2,17)9-11(12)5-8-14(15,3)18/h5,8,11-12,17-18H,6-7,9H2,1-4H3/t11-,12-,13+,14+,15+/m0/s1.
What are the key properties of Libertalide C?
Libertalide C has a molecular weight of 252.35 g/mol, XLogP of 1.50, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Libertalide C is sourced from PubChem (CID 139589848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).