Libertalide E

C16H24O4 — CID 139589850

IUPAC(1S,4aR,6aR,8R,10aS,10bS)-1,8-dihydroxy-4a,8,10b-trimethyl-2,6a,7,9,10,10a-hexahydro-1H-benzo[f]chromen-3-one
SMILESC[C@]1(CC[C@H]2[C@H](C1)C=C[C@@]3([C@@]2([C@H](CC(=O)O3)O)C)C)O
InChIInChI=1S/C16H24O4/c1-14(19)6-5-11-10(9-14)4-7-15(2)16(11,3)12(17)8-13(18)20-15/h4,7,10-12,17,19H,5-6,8-9H2,1-3H3/t10-,11-,12-,14+,15+,16-/m0/s1
InChIKeyULPLFCQFWQHTEY-PFAZVANRSA-N
MW280.36 g/mol
LogP1.20
Rot. Bonds

About Libertalide E

Libertalide E (PubChem CID 139589850) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is (1S,4aR,6aR,8R,10aS,10bS)-1,8-dihydroxy-4a,8,10b-trimethyl-2,6a,7,9,10,10a-hexahydro-1H-benzo[f]chromen-3-one.

Molecular Properties

Compound NameLibertalide E
PubChem CID139589850
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name(1S,4aR,6aR,8R,10aS,10bS)-1,8-dihydroxy-4a,8,10b-trimethyl-2,6a,7,9,10,10a-hexahydro-1H-benzo[f]chromen-3-one
SMILESC[C@]1(CC[C@H]2[C@H](C1)C=C[C@@]3([C@@]2([C@H](CC(=O)O3)O)C)C)O
InChIInChI=1S/C16H24O4/c1-14(19)6-5-11-10(9-14)4-7-15(2)16(11,3)12(17)8-13(18)20-15/h4,7,10-12,17,19H,5-6,8-9H2,1-3H3/t10-,11-,12-,14+,15+,16-/m0/s1
InChIKeyULPLFCQFWQHTEY-PFAZVANRSA-N
XLogP1.20
TPSA66.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity473

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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(1S,4aS,4bR,6aR,8S,10aS,10bS,12aS)-8-hydroxy-1,10a,12a-trimethyl-1,4,4a,4b,6a,7,8,9,10,10b,11,12-dodecahydronaphtho[2,1-f]isochromen-3-one
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2,2-Dimethyl-butyric acid (1S,3S,4aR,7S,8S,8aS)-8-[2-((2R,4R)-4-hydroxy-6-oxo-tetrahydro-pyran-2-yl)-ethyl]-7-methyl-3-((E)-propenyl)-1,2,3,4,4a,7,8,8a-octahydro-naphthalen-1-yl ester
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(S)-2-Methyl-butyric acid (1S,3S,4aR,7S,8S,8aS)-8-[2-((2R,4R)-4-hydroxy-6-oxo-tetrahydro-pyran-2-yl)-ethyl]-7-methyl-3-((E)-propenyl)-1,2,3,4,4a,7,8,8a-octahydro-naphthalen-1-yl ester
CID 44312637

Frequently Asked Questions

What is the IUPAC name of Libertalide E?
The IUPAC name of Libertalide E (CID 139589850) is (1S,4aR,6aR,8R,10aS,10bS)-1,8-dihydroxy-4a,8,10b-trimethyl-2,6a,7,9,10,10a-hexahydro-1H-benzo[f]chromen-3-one.
What is the SMILES notation for Libertalide E?
The canonical SMILES for Libertalide E is C[C@]1(CC[C@H]2[C@H](C1)C=C[C@@]3([C@@]2([C@H](CC(=O)O3)O)C)C)O.
What is the InChIKey of Libertalide E?
The InChIKey is ULPLFCQFWQHTEY-PFAZVANRSA-N. The full InChI is InChI=1S/C16H24O4/c1-14(19)6-5-11-10(9-14)4-7-15(2)16(11,3)12(17)8-13(18)20-15/h4,7,10-12,17,19H,5-6,8-9H2,1-3H3/t10-,11-,12-,14+,15+,16-/m0/s1.
What are the key properties of Libertalide E?
Libertalide E has a molecular weight of 280.36 g/mol, XLogP of 1.20, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Libertalide E is sourced from PubChem (CID 139589850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).