[(1S,3S,5R,6Z,10R,11S,15S)-3-[(2R)-1-methoxy-1-oxopropan-2-yl]-7,11,15-trimethyl-2,14-dioxo-4-oxatricyclo[9.4.0.03,5]pentadeca-6,12-dien-10-yl] butanoate

C25H34O7 — CID 10503539

IUPAC[(1S,3S,5R,6Z,10R,11S,15S)-3-[(2R)-1-methoxy-1-oxopropan-2-yl]-7,11,15-trimethyl-2,14-dioxo-4-oxatricyclo[9.4.0.03,5]pentadeca-6,12-dien-10-yl] butanoate
SMILESCCCC(=O)O[C@@H]1CC/C(C)=C\[C@H]2O[C@]2([C@@H](C)C(=O)OC)C(=O)[C@H]2[C@H](C)C(=O)C=C[C@]12C
InChIInChI=1S/C25H34O7/c1-7-8-20(27)31-18-10-9-14(2)13-19-25(32-19,16(4)23(29)30-6)22(28)21-15(3)17(26)11-12-24(18,21)5/h11-13,15-16,18-19,21H,7-10H2,1-6H3/b14-13-/t15-,16+,18-,19-,21-,24-,25+/m1/s1
InChIKeyRCDSFTUSHMUUCY-GGBGNHJBSA-N
MW446.54 g/mol
LogP3.35
Rot. Bonds5

About [(1S,3S,5R,6Z,10R,11S,15S)-3-[(2R)-1-methoxy-1-oxopropan-2-yl]-7,11,15-trimethyl-2,14-dioxo-4-oxatricyclo[9.4.0.03,5]pentadeca-6,12-dien-10-yl] butanoate

[(1S,3S,5R,6Z,10R,11S,15S)-3-[(2R)-1-methoxy-1-oxopropan-2-yl]-7,11,15-trimethyl-2,14-dioxo-4-oxatricyclo[9.4.0.03,5]pentadeca-6,12-dien-10-yl] butanoate (PubChem CID 10503539) has the molecular formula C25H34O7 and a molecular weight of 446.54 g/mol. Its IUPAC name is [(1S,3S,5R,6Z,10R,11S,15S)-3-[(2R)-1-methoxy-1-oxopropan-2-yl]-7,11,15-trimethyl-2,14-dioxo-4-oxatricyclo[9.4.0.03,5]pentadeca-6,12-dien-10-yl] butanoate.

Molecular Properties

Compound Name[(1S,3S,5R,6Z,10R,11S,15S)-3-[(2R)-1-methoxy-1-oxopropan-2-yl]-7,11,15-trimethyl-2,14-dioxo-4-oxatricyclo[9.4.0.03,5]pentadeca-6,12-dien-10-yl] butanoate
PubChem CID10503539
Molecular FormulaC25H34O7
Molecular Weight446.54 g/mol
Exact Mass446.23
IUPAC Name[(1S,3S,5R,6Z,10R,11S,15S)-3-[(2R)-1-methoxy-1-oxopropan-2-yl]-7,11,15-trimethyl-2,14-dioxo-4-oxatricyclo[9.4.0.03,5]pentadeca-6,12-dien-10-yl] butanoate
SMILESCCCC(=O)O[C@@H]1CC/C(C)=C\[C@H]2O[C@]2([C@@H](C)C(=O)OC)C(=O)[C@H]2[C@H](C)C(=O)C=C[C@]12C
InChIInChI=1S/C25H34O7/c1-7-8-20(27)31-18-10-9-14(2)13-19-25(32-19,16(4)23(29)30-6)22(28)21-15(3)17(26)11-12-24(18,21)5/h11-13,15-16,18-19,21H,7-10H2,1-6H3/b14-13-/t15-,16+,18-,19-,21-,24-,25+/m1/s1
InChIKeyRCDSFTUSHMUUCY-GGBGNHJBSA-N
XLogP3.35
TPSA99.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,3S,5R,6Z,10R,11S,15S)-3-[(2R)-1-methoxy-1-oxopropan-2-yl]-7,11,15-trimethyl-2,14-dioxo-4-oxatricyclo[9.4.0.03,5]pentadeca-6,12-dien-10-yl] butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,5R,6Z,10R,11S,15S)-3-[(2R)-1-methoxy-1-oxopropan-2-yl]-7,11,15-trimethyl-2,14-dioxo-4-oxatricyclo[9.4.0.03,5]pentadeca-6,12-dien-10-yl] butanoate?
The IUPAC name of [(1S,3S,5R,6Z,10R,11S,15S)-3-[(2R)-1-methoxy-1-oxopropan-2-yl]-7,11,15-trimethyl-2,14-dioxo-4-oxatricyclo[9.4.0.03,5]pentadeca-6,12-dien-10-yl] butanoate (CID 10503539) is [(1S,3S,5R,6Z,10R,11S,15S)-3-[(2R)-1-methoxy-1-oxopropan-2-yl]-7,11,15-trimethyl-2,14-dioxo-4-oxatricyclo[9.4.0.03,5]pentadeca-6,12-dien-10-yl] butanoate.
What is the SMILES notation for [(1S,3S,5R,6Z,10R,11S,15S)-3-[(2R)-1-methoxy-1-oxopropan-2-yl]-7,11,15-trimethyl-2,14-dioxo-4-oxatricyclo[9.4.0.03,5]pentadeca-6,12-dien-10-yl] butanoate?
The canonical SMILES for [(1S,3S,5R,6Z,10R,11S,15S)-3-[(2R)-1-methoxy-1-oxopropan-2-yl]-7,11,15-trimethyl-2,14-dioxo-4-oxatricyclo[9.4.0.03,5]pentadeca-6,12-dien-10-yl] butanoate is CCCC(=O)O[C@@H]1CC/C(C)=C\[C@H]2O[C@]2([C@@H](C)C(=O)OC)C(=O)[C@H]2[C@H](C)C(=O)C=C[C@]12C.
What is the InChIKey of [(1S,3S,5R,6Z,10R,11S,15S)-3-[(2R)-1-methoxy-1-oxopropan-2-yl]-7,11,15-trimethyl-2,14-dioxo-4-oxatricyclo[9.4.0.03,5]pentadeca-6,12-dien-10-yl] butanoate?
The InChIKey is RCDSFTUSHMUUCY-GGBGNHJBSA-N. The full InChI is InChI=1S/C25H34O7/c1-7-8-20(27)31-18-10-9-14(2)13-19-25(32-19,16(4)23(29)30-6)22(28)21-15(3)17(26)11-12-24(18,21)5/h11-13,15-16,18-19,21H,7-10H2,1-6H3/b14-13-/t15-,16+,18-,19-,21-,24-,25+/m1/s1.
What are the key properties of [(1S,3S,5R,6Z,10R,11S,15S)-3-[(2R)-1-methoxy-1-oxopropan-2-yl]-7,11,15-trimethyl-2,14-dioxo-4-oxatricyclo[9.4.0.03,5]pentadeca-6,12-dien-10-yl] butanoate?
[(1S,3S,5R,6Z,10R,11S,15S)-3-[(2R)-1-methoxy-1-oxopropan-2-yl]-7,11,15-trimethyl-2,14-dioxo-4-oxatricyclo[9.4.0.03,5]pentadeca-6,12-dien-10-yl] butanoate has a molecular weight of 446.54 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,5R,6Z,10R,11S,15S)-3-[(2R)-1-methoxy-1-oxopropan-2-yl]-7,11,15-trimethyl-2,14-dioxo-4-oxatricyclo[9.4.0.03,5]pentadeca-6,12-dien-10-yl] butanoate is sourced from PubChem (CID 10503539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).