2-[(1R,2R,5R,6R,11S,16S)-6-(furan-3-yl)-11,14-dihydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadeca-9,13-dien-16-yl]acetic acid

C26H30O8 — CID 163171536

IUPAC2-[(1R,2R,5R,6R,11S,16S)-6-(furan-3-yl)-11,14-dihydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadeca-9,13-dien-16-yl]acetic acid
SMILESCC1(C)C(O)=C2C[C@@]3(O)C4=CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@](C)(C2=O)[C@H]1CC(=O)O
InChIInChI=1S/C26H30O8/c1-23(2)16(9-18(27)28)25(4)15-5-7-24(3)17(26(15,32)11-14(20(23)30)21(25)31)10-19(29)34-22(24)13-6-8-33-12-13/h6,8,10,12,15-16,22,30,32H,5,7,9,11H2,1-4H3,(H,27,28)/t15-,16+,22+,24-,25+,26+/m1/s1
InChIKeyVOMMEJOYAVKCOU-BPNFUGPNSA-N
MW470.52 g/mol
LogP3.87
Rot. Bonds3

About 2-[(1R,2R,5R,6R,11S,16S)-6-(furan-3-yl)-11,14-dihydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadeca-9,13-dien-16-yl]acetic acid

2-[(1R,2R,5R,6R,11S,16S)-6-(furan-3-yl)-11,14-dihydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadeca-9,13-dien-16-yl]acetic acid (PubChem CID 163171536) has the molecular formula C26H30O8 and a molecular weight of 470.52 g/mol. Its IUPAC name is 2-[(1R,2R,5R,6R,11S,16S)-6-(furan-3-yl)-11,14-dihydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadeca-9,13-dien-16-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,2R,5R,6R,11S,16S)-6-(furan-3-yl)-11,14-dihydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadeca-9,13-dien-16-yl]acetic acid
PubChem CID163171536
Molecular FormulaC26H30O8
Molecular Weight470.52 g/mol
Exact Mass470.19
IUPAC Name2-[(1R,2R,5R,6R,11S,16S)-6-(furan-3-yl)-11,14-dihydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadeca-9,13-dien-16-yl]acetic acid
SMILESCC1(C)C(O)=C2C[C@@]3(O)C4=CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@](C)(C2=O)[C@H]1CC(=O)O
InChIInChI=1S/C26H30O8/c1-23(2)16(9-18(27)28)25(4)15-5-7-24(3)17(26(15,32)11-14(20(23)30)21(25)31)10-19(29)34-22(24)13-6-8-33-12-13/h6,8,10,12,15-16,22,30,32H,5,7,9,11H2,1-4H3,(H,27,28)/t15-,16+,22+,24-,25+,26+/m1/s1
InChIKeyVOMMEJOYAVKCOU-BPNFUGPNSA-N
XLogP3.87
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[(1R,2R,5R,6R,11S,16S)-6-(furan-3-yl)-11,14-dihydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadeca-9,13-dien-16-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1R,2S,5R,6R,11S,16S)-6-(furan-3-yl)-11,14-dihydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadeca-9,13-dien-16-yl]acetic acid
CID 163171535
methyl 2-[(1S,5R,6R,11S,13S,16S)-6-(furan-3-yl)-11-hydroxy-1,5,15,15-tetramethyl-8,14,17-trioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-9-en-16-yl]acetate
CID 6708567
[(1R,4bR,10aS,12aR)-1-(furan-3-yl)-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f]isochromen-5-yl] acetate
CID 59226785
methyl 2-[(1S,5R,6R,11S,16R)-14-chloro-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7,18-dioxapentacyclo[11.3.1.111,14.02,11.05,10]octadec-9-en-16-yl]acetate
CID 6708564
[(1R,4bR,5R,6aR,8R,10aR,10bR,12aS)-5-acetyloxy-1-(furan-3-yl)-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f]isochromen-8-yl] acetate
CID 162848573
[(1R,4bR,5R,6aS,8R,10S,10aS,10bR,12aR)-8,10-diacetyloxy-1-(furan-3-yl)-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f]isochromen-5-yl] acetate
CID 51398107
[(1S,4bS,5R,8S,10aR,12aS)-5-acetyloxy-1-(furan-3-yl)-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f]isochromen-8-yl] acetate
CID 73348206
[(1R,4bR,5R,6aR,8R,10aR,10bS,12aS)-5-acetyloxy-1-(furan-3-yl)-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f]isochromen-8-yl] acetate
CID 162848569
methyl 2-[(1S,6R,7R,11S,15R,16R,18R)-14,18-diacetyloxy-6-(furan-3-yl)-16-hydroxy-7,11,13,13-tetramethyl-4-oxo-5,17-dioxapentacyclo[13.2.1.01,10.02,7.011,16]octadec-2-en-12-yl]acetate
CID 6708633
methyl (2S)-2-[(1S,2R,5R,6R,11S,12S,14S,15R,17S,18S)-6-(furan-3-yl)-11,14,17-trihydroxy-1,5,15-trimethyl-8,13-dioxo-7-oxapentacyclo[13.2.1.02,11.05,10.012,17]octadec-9-en-18-yl]-2-hydroxyacetate
CID 10744440
[(2R,10R,11R,16S,17S)-16-(furan-3-yl)-2,7,7,11,17-pentamethyl-6,14-dioxo-4,15-dioxapentacyclo[9.8.0.02,8.03,5.012,17]nonadec-12-en-10-yl] acetate
CID 59226789
[1-(furan-3-yl)-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,10b,11,12-octahydronaphtho[2,1-f]isochromen-5-yl] acetate
CID 90686010

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,5R,6R,11S,16S)-6-(furan-3-yl)-11,14-dihydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadeca-9,13-dien-16-yl]acetic acid?
The IUPAC name of 2-[(1R,2R,5R,6R,11S,16S)-6-(furan-3-yl)-11,14-dihydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadeca-9,13-dien-16-yl]acetic acid (CID 163171536) is 2-[(1R,2R,5R,6R,11S,16S)-6-(furan-3-yl)-11,14-dihydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadeca-9,13-dien-16-yl]acetic acid.
What is the SMILES notation for 2-[(1R,2R,5R,6R,11S,16S)-6-(furan-3-yl)-11,14-dihydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadeca-9,13-dien-16-yl]acetic acid?
The canonical SMILES for 2-[(1R,2R,5R,6R,11S,16S)-6-(furan-3-yl)-11,14-dihydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadeca-9,13-dien-16-yl]acetic acid is CC1(C)C(O)=C2C[C@@]3(O)C4=CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@](C)(C2=O)[C@H]1CC(=O)O.
What is the InChIKey of 2-[(1R,2R,5R,6R,11S,16S)-6-(furan-3-yl)-11,14-dihydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadeca-9,13-dien-16-yl]acetic acid?
The InChIKey is VOMMEJOYAVKCOU-BPNFUGPNSA-N. The full InChI is InChI=1S/C26H30O8/c1-23(2)16(9-18(27)28)25(4)15-5-7-24(3)17(26(15,32)11-14(20(23)30)21(25)31)10-19(29)34-22(24)13-6-8-33-12-13/h6,8,10,12,15-16,22,30,32H,5,7,9,11H2,1-4H3,(H,27,28)/t15-,16+,22+,24-,25+,26+/m1/s1.
What are the key properties of 2-[(1R,2R,5R,6R,11S,16S)-6-(furan-3-yl)-11,14-dihydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadeca-9,13-dien-16-yl]acetic acid?
2-[(1R,2R,5R,6R,11S,16S)-6-(furan-3-yl)-11,14-dihydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadeca-9,13-dien-16-yl]acetic acid has a molecular weight of 470.52 g/mol, XLogP of 3.87, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,5R,6R,11S,16S)-6-(furan-3-yl)-11,14-dihydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadeca-9,13-dien-16-yl]acetic acid is sourced from PubChem (CID 163171536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).