(1R,2R,4S,7R,8S,12R,18R)-7-(furan-2-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trione

C26H30O7 — CID 162953763

IUPAC(1R,2R,4S,7R,8S,12R,18R)-7-(furan-2-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trione
SMILESCC1(C)OC(=O)C=C[C@]2(C)C3CC[C@@]4(C)[C@H](c5ccco5)OC(=O)[C@H]5O[C@]54[C@]3(C)C(=O)C[C@@H]12
InChIInChI=1S/C26H30O7/c1-22(2)16-13-17(27)25(5)15(23(16,3)10-9-18(28)32-22)8-11-24(4)19(14-7-6-12-30-14)31-21(29)20-26(24,25)33-20/h6-7,9-10,12,15-16,19-20H,8,11,13H2,1-5H3/t15?,16-,19-,20+,23+,24-,25-,26+/m0/s1
InChIKeyVSLDMVSILHVDSR-LLWDQIFWSA-N
MW454.52 g/mol
LogP3.92
Rot. Bonds1

About (1R,2R,4S,7R,8S,12R,18R)-7-(furan-2-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trione

(1R,2R,4S,7R,8S,12R,18R)-7-(furan-2-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trione (PubChem CID 162953763) has the molecular formula C26H30O7 and a molecular weight of 454.52 g/mol. Its IUPAC name is (1R,2R,4S,7R,8S,12R,18R)-7-(furan-2-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trione.

Molecular Properties

Compound Name(1R,2R,4S,7R,8S,12R,18R)-7-(furan-2-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trione
PubChem CID162953763
Molecular FormulaC26H30O7
Molecular Weight454.52 g/mol
Exact Mass454.20
IUPAC Name(1R,2R,4S,7R,8S,12R,18R)-7-(furan-2-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trione
SMILESCC1(C)OC(=O)C=C[C@]2(C)C3CC[C@@]4(C)[C@H](c5ccco5)OC(=O)[C@H]5O[C@]54[C@]3(C)C(=O)C[C@@H]12
InChIInChI=1S/C26H30O7/c1-22(2)16-13-17(27)25(5)15(23(16,3)10-9-18(28)32-22)8-11-24(4)19(14-7-6-12-30-14)31-21(29)20-26(24,25)33-20/h6-7,9-10,12,15-16,19-20H,8,11,13H2,1-5H3/t15?,16-,19-,20+,23+,24-,25-,26+/m0/s1
InChIKeyVSLDMVSILHVDSR-LLWDQIFWSA-N
XLogP3.92
TPSA95.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,2R,4S,7R,8S,12R,18R)-7-(furan-2-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trione with MolForge

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Related Compounds

(1R,2R,4S,7S,8S,11S,12R,18S)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trione
CID 38349717
(1R,2S,4S,7S,8S,11R,12R,18S)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trione
CID 162962091
(1R,2R,8S,11R,12R,18R)-7-(2-hydroxy-5-oxo-2H-furan-3-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trione
CID 154790943
(1R,2R,7S,10R,13R,14R,16S,19R,20S)-19-(furan-2-yl)-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,12,17-trione
CID 163191019
(1R,2S,8S,12R)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-ene-5,15,19-trione
CID 16757928
(1R,2R,4S,7S,8S,12S)-7-(furan-3-yl)-1,8,12,16,16-pentamethyl-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadec-13-ene-5,15,19-trione
CID 6708525
(2S,7R,13R,14R,16S,19S,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-6,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docos-3-ene-5,12,17-trione
CID 162943161
(1R,2R,4S,7S,8S,11S,12R,13S,18S)-7-(furan-3-yl)-13-hydroxy-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosane-5,15,20-trione
CID 162987736
(1S,2R,4S,7R,8S,12R,20R)-7-(furan-3-yl)-20-hydroxy-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15-dione
CID 90661950
13-hydroxy-7-(2-hydroxy-5-oxo-2H-furan-4-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosane-5,15,20-trione
CID 73236888
[(1R,2R,4R,7S,8S,11R,12S,13R,18R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-13-yl] acetate
CID 125459989
[(1R,2R,4S,7R,8S,11R,12R,13R,18R)-7-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-13-yl] acetate
CID 162979759

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,7R,8S,12R,18R)-7-(furan-2-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trione?
The IUPAC name of (1R,2R,4S,7R,8S,12R,18R)-7-(furan-2-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trione (CID 162953763) is (1R,2R,4S,7R,8S,12R,18R)-7-(furan-2-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trione.
What is the SMILES notation for (1R,2R,4S,7R,8S,12R,18R)-7-(furan-2-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trione?
The canonical SMILES for (1R,2R,4S,7R,8S,12R,18R)-7-(furan-2-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trione is CC1(C)OC(=O)C=C[C@]2(C)C3CC[C@@]4(C)[C@H](c5ccco5)OC(=O)[C@H]5O[C@]54[C@]3(C)C(=O)C[C@@H]12.
What is the InChIKey of (1R,2R,4S,7R,8S,12R,18R)-7-(furan-2-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trione?
The InChIKey is VSLDMVSILHVDSR-LLWDQIFWSA-N. The full InChI is InChI=1S/C26H30O7/c1-22(2)16-13-17(27)25(5)15(23(16,3)10-9-18(28)32-22)8-11-24(4)19(14-7-6-12-30-14)31-21(29)20-26(24,25)33-20/h6-7,9-10,12,15-16,19-20H,8,11,13H2,1-5H3/t15?,16-,19-,20+,23+,24-,25-,26+/m0/s1.
What are the key properties of (1R,2R,4S,7R,8S,12R,18R)-7-(furan-2-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trione?
(1R,2R,4S,7R,8S,12R,18R)-7-(furan-2-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trione has a molecular weight of 454.52 g/mol, XLogP of 3.92, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,7R,8S,12R,18R)-7-(furan-2-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trione is sourced from PubChem (CID 162953763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).