(1S,4R,7S,9R,10R,12S)-7-(furan-3-yl)-12-hydroxy-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadec-13-ene-5,15-dione

C20H22O6 — CID 162965640

IUPAC(1S,4R,7S,9R,10R,12S)-7-(furan-3-yl)-12-hydroxy-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadec-13-ene-5,15-dione
SMILESC[C@]12C[C@@H](c3ccoc3)OC(=O)[C@@H]1CC[C@@]13COC(=O)C1=C[C@@H](O)C[C@@H]32
InChIInChI=1S/C20H22O6/c1-19-8-15(11-3-5-24-9-11)26-18(23)13(19)2-4-20-10-25-17(22)14(20)6-12(21)7-16(19)20/h3,5-6,9,12-13,15-16,21H,2,4,7-8,10H2,1H3/t12-,13+,15+,16-,19+,20-/m1/s1
InChIKeyCGQOKZXUXIPCDS-GZZIYMDFSA-N
MW358.39 g/mol
LogP2.53
Rot. Bonds1

About (1S,4R,7S,9R,10R,12S)-7-(furan-3-yl)-12-hydroxy-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadec-13-ene-5,15-dione

(1S,4R,7S,9R,10R,12S)-7-(furan-3-yl)-12-hydroxy-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadec-13-ene-5,15-dione (PubChem CID 162965640) has the molecular formula C20H22O6 and a molecular weight of 358.39 g/mol. Its IUPAC name is (1S,4R,7S,9R,10R,12S)-7-(furan-3-yl)-12-hydroxy-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadec-13-ene-5,15-dione.

Molecular Properties

Compound Name(1S,4R,7S,9R,10R,12S)-7-(furan-3-yl)-12-hydroxy-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadec-13-ene-5,15-dione
PubChem CID162965640
Molecular FormulaC20H22O6
Molecular Weight358.39 g/mol
Exact Mass358.14
IUPAC Name(1S,4R,7S,9R,10R,12S)-7-(furan-3-yl)-12-hydroxy-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadec-13-ene-5,15-dione
SMILESC[C@]12C[C@@H](c3ccoc3)OC(=O)[C@@H]1CC[C@@]13COC(=O)C1=C[C@@H](O)C[C@@H]32
InChIInChI=1S/C20H22O6/c1-19-8-15(11-3-5-24-9-11)26-18(23)13(19)2-4-20-10-25-17(22)14(20)6-12(21)7-16(19)20/h3,5-6,9,12-13,15-16,21H,2,4,7-8,10H2,1H3/t12-,13+,15+,16-,19+,20-/m1/s1
InChIKeyCGQOKZXUXIPCDS-GZZIYMDFSA-N
XLogP2.53
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,4R,7S,9R,10R,12S)-7-(furan-3-yl)-12-hydroxy-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadec-13-ene-5,15-dione with MolForge

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Related Compounds

(1S,4R,7R,9R,10R,11S)-7-(furan-3-yl)-11-hydroxy-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadec-13-ene-5,15-dione
CID 162984806
methyl (2R,4aR,6aR,9R,10aS,10bS)-2-(furan-3-yl)-9-hydroxy-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate
CID 56951687
(2S,4aS,6aS,7R,8S,10aR,10bR)-2-(furan-3-yl)-7,8-dihydroxy-6a,7,10b-trimethyl-2,4a,5,6,8,9,10,10a-octahydro-1H-benzo[f]isochromen-4-one
CID 163036741
(1S,3S,4R,7R,8S,9S,10R,12S)-7-(furan-3-yl)-3,12-dihydroxy-9-methyl-6,16-dioxapentacyclo[8.7.0.01,14.04,8.04,9]heptadec-13-ene-5,15-dione
CID 132541627
(1S,4S,7R,9R,10S,14R)-7-(furan-3-yl)-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadec-12-ene-5,15-dione
CID 101030480
(1S,4R,7S,9S,11S,12S)-9-(furan-3-yl)-6,8,18-trioxapentacyclo[10.7.0.01,16.04,11.07,11]nonadec-15-ene-5,17-dione
CID 14138932
2-(furan-3-yl)-6a,10b-dimethyl-2,4a,5,6,8,10a-hexahydro-1H-benzo[f]isochromene-4,7-dione
CID 162877796
[(1S,4S,7R,9R,10R,12S,13R,14S)-13-acetyloxy-7-(furan-3-yl)-9-methyl-5,15-dioxo-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadecan-12-yl] acetate
CID 25228769
(6aS,7R,9S,10bR)-2-(furan-3-yl)-6a,7,9,10b-tetramethyl-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-4,10-dione
CID 143111724
(6aR,10S,10bR)-7-acetyl-2-(furan-3-yl)-10-hydroxy-6a,10b-dimethyl-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromen-4-one
CID 143111717
methyl 2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate
CID 14635592
(6aS,7R,9R,10bR)-2-(furan-3-yl)-6a,7,9,10b-tetramethyl-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-4,10-dione;ethane
CID 143111696

Frequently Asked Questions

What is the IUPAC name of (1S,4R,7S,9R,10R,12S)-7-(furan-3-yl)-12-hydroxy-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadec-13-ene-5,15-dione?
The IUPAC name of (1S,4R,7S,9R,10R,12S)-7-(furan-3-yl)-12-hydroxy-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadec-13-ene-5,15-dione (CID 162965640) is (1S,4R,7S,9R,10R,12S)-7-(furan-3-yl)-12-hydroxy-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadec-13-ene-5,15-dione.
What is the SMILES notation for (1S,4R,7S,9R,10R,12S)-7-(furan-3-yl)-12-hydroxy-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadec-13-ene-5,15-dione?
The canonical SMILES for (1S,4R,7S,9R,10R,12S)-7-(furan-3-yl)-12-hydroxy-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadec-13-ene-5,15-dione is C[C@]12C[C@@H](c3ccoc3)OC(=O)[C@@H]1CC[C@@]13COC(=O)C1=C[C@@H](O)C[C@@H]32.
What is the InChIKey of (1S,4R,7S,9R,10R,12S)-7-(furan-3-yl)-12-hydroxy-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadec-13-ene-5,15-dione?
The InChIKey is CGQOKZXUXIPCDS-GZZIYMDFSA-N. The full InChI is InChI=1S/C20H22O6/c1-19-8-15(11-3-5-24-9-11)26-18(23)13(19)2-4-20-10-25-17(22)14(20)6-12(21)7-16(19)20/h3,5-6,9,12-13,15-16,21H,2,4,7-8,10H2,1H3/t12-,13+,15+,16-,19+,20-/m1/s1.
What are the key properties of (1S,4R,7S,9R,10R,12S)-7-(furan-3-yl)-12-hydroxy-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadec-13-ene-5,15-dione?
(1S,4R,7S,9R,10R,12S)-7-(furan-3-yl)-12-hydroxy-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadec-13-ene-5,15-dione has a molecular weight of 358.39 g/mol, XLogP of 2.53, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7S,9R,10R,12S)-7-(furan-3-yl)-12-hydroxy-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadec-13-ene-5,15-dione is sourced from PubChem (CID 162965640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).