[(1R,2S,5S,6R,10R,11S,12R,15R,19S)-6-(furan-3-yl)-1,5,10,15-tetramethyl-18-oxo-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-8,16-dien-11-yl] acetate

C28H34O5 — CID 71567279

IUPAC[(1R,2S,5S,6R,10R,11S,12R,15R,19S)-6-(furan-3-yl)-1,5,10,15-tetramethyl-18-oxo-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-8,16-dien-11-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]2OC[C@]3(C)C=CC(=O)[C@](C)([C@H]4CC[C@]5(C)C(=CC[C@H]5c5ccoc5)[C@@]41C)[C@@H]23
InChIInChI=1S/C28H34O5/c1-16(29)33-24-22-23-25(2,15-32-22)11-9-21(30)28(23,5)20-8-12-26(3)18(17-10-13-31-14-17)6-7-19(26)27(20,24)4/h7,9-11,13-14,18,20,22-24H,6,8,12,15H2,1-5H3/t18-,20-,22+,23-,24+,25-,26-,27-,28-/m0/s1
InChIKeyBGZSPLQLCBAWNX-JODQAKCKSA-N
MW450.58 g/mol
LogP5.23
Rot. Bonds2

About [(1R,2S,5S,6R,10R,11S,12R,15R,19S)-6-(furan-3-yl)-1,5,10,15-tetramethyl-18-oxo-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-8,16-dien-11-yl] acetate

[(1R,2S,5S,6R,10R,11S,12R,15R,19S)-6-(furan-3-yl)-1,5,10,15-tetramethyl-18-oxo-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-8,16-dien-11-yl] acetate (PubChem CID 71567279) has the molecular formula C28H34O5 and a molecular weight of 450.58 g/mol. Its IUPAC name is [(1R,2S,5S,6R,10R,11S,12R,15R,19S)-6-(furan-3-yl)-1,5,10,15-tetramethyl-18-oxo-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-8,16-dien-11-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,5S,6R,10R,11S,12R,15R,19S)-6-(furan-3-yl)-1,5,10,15-tetramethyl-18-oxo-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-8,16-dien-11-yl] acetate
PubChem CID71567279
Molecular FormulaC28H34O5
Molecular Weight450.58 g/mol
Exact Mass450.24
IUPAC Name[(1R,2S,5S,6R,10R,11S,12R,15R,19S)-6-(furan-3-yl)-1,5,10,15-tetramethyl-18-oxo-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-8,16-dien-11-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]2OC[C@]3(C)C=CC(=O)[C@](C)([C@H]4CC[C@]5(C)C(=CC[C@H]5c5ccoc5)[C@@]41C)[C@@H]23
InChIInChI=1S/C28H34O5/c1-16(29)33-24-22-23-25(2,15-32-22)11-9-21(30)28(23,5)20-8-12-26(3)18(17-10-13-31-14-17)6-7-19(26)27(20,24)4/h7,9-11,13-14,18,20,22-24H,6,8,12,15H2,1-5H3/t18-,20-,22+,23-,24+,25-,26-,27-,28-/m0/s1
InChIKeyBGZSPLQLCBAWNX-JODQAKCKSA-N
XLogP5.23
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,2S,5S,6R,10R,11S,12R,15R,19S)-6-(furan-3-yl)-1,5,10,15-tetramethyl-18-oxo-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-8,16-dien-11-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5S,6R,10R,11S,12R,15R,19S)-6-(furan-3-yl)-1,5,10,15-tetramethyl-18-oxo-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-8,16-dien-11-yl] acetate?
The IUPAC name of [(1R,2S,5S,6R,10R,11S,12R,15R,19S)-6-(furan-3-yl)-1,5,10,15-tetramethyl-18-oxo-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-8,16-dien-11-yl] acetate (CID 71567279) is [(1R,2S,5S,6R,10R,11S,12R,15R,19S)-6-(furan-3-yl)-1,5,10,15-tetramethyl-18-oxo-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-8,16-dien-11-yl] acetate.
What is the SMILES notation for [(1R,2S,5S,6R,10R,11S,12R,15R,19S)-6-(furan-3-yl)-1,5,10,15-tetramethyl-18-oxo-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-8,16-dien-11-yl] acetate?
The canonical SMILES for [(1R,2S,5S,6R,10R,11S,12R,15R,19S)-6-(furan-3-yl)-1,5,10,15-tetramethyl-18-oxo-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-8,16-dien-11-yl] acetate is CC(=O)O[C@@H]1[C@@H]2OC[C@]3(C)C=CC(=O)[C@](C)([C@H]4CC[C@]5(C)C(=CC[C@H]5c5ccoc5)[C@@]41C)[C@@H]23.
What is the InChIKey of [(1R,2S,5S,6R,10R,11S,12R,15R,19S)-6-(furan-3-yl)-1,5,10,15-tetramethyl-18-oxo-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-8,16-dien-11-yl] acetate?
The InChIKey is BGZSPLQLCBAWNX-JODQAKCKSA-N. The full InChI is InChI=1S/C28H34O5/c1-16(29)33-24-22-23-25(2,15-32-22)11-9-21(30)28(23,5)20-8-12-26(3)18(17-10-13-31-14-17)6-7-19(26)27(20,24)4/h7,9-11,13-14,18,20,22-24H,6,8,12,15H2,1-5H3/t18-,20-,22+,23-,24+,25-,26-,27-,28-/m0/s1.
What are the key properties of [(1R,2S,5S,6R,10R,11S,12R,15R,19S)-6-(furan-3-yl)-1,5,10,15-tetramethyl-18-oxo-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-8,16-dien-11-yl] acetate?
[(1R,2S,5S,6R,10R,11S,12R,15R,19S)-6-(furan-3-yl)-1,5,10,15-tetramethyl-18-oxo-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-8,16-dien-11-yl] acetate has a molecular weight of 450.58 g/mol, XLogP of 5.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5S,6R,10R,11S,12R,15R,19S)-6-(furan-3-yl)-1,5,10,15-tetramethyl-18-oxo-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-8,16-dien-11-yl] acetate is sourced from PubChem (CID 71567279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).