[(1S,2R,5R,6R,13S,14R,16S)-16-(diacetyloxymethyl)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] acetate

C31H38O10 — CID 162961743

IUPAC[(1S,2R,5R,6R,13S,14R,16S)-16-(diacetyloxymethyl)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] acetate
SMILESCC(=O)OC(OC(C)=O)[C@H]1C(C)(C)[C@H](OC(C)=O)[C@@H]2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@H]3[C@]1(C)C2=O
InChIInChI=1S/C31H38O10/c1-15(32)38-27-20-12-19-21(8-10-30(6)22(19)13-23(35)41-26(30)18-9-11-37-14-18)31(7,25(20)36)24(29(27,4)5)28(39-16(2)33)40-17(3)34/h9,11,14,20-21,24,26-28H,8,10,12-13H2,1-7H3/t20-,21-,24+,26+,27-,30-,31+/m1/s1
InChIKeyRMOKIKYJZPSPLW-RLBPKYTJSA-N
MW570.64 g/mol
LogP4.62
Rot. Bonds5

About [(1S,2R,5R,6R,13S,14R,16S)-16-(diacetyloxymethyl)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] acetate

[(1S,2R,5R,6R,13S,14R,16S)-16-(diacetyloxymethyl)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] acetate (PubChem CID 162961743) has the molecular formula C31H38O10 and a molecular weight of 570.64 g/mol. Its IUPAC name is [(1S,2R,5R,6R,13S,14R,16S)-16-(diacetyloxymethyl)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,5R,6R,13S,14R,16S)-16-(diacetyloxymethyl)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] acetate
PubChem CID162961743
Molecular FormulaC31H38O10
Molecular Weight570.64 g/mol
Exact Mass570.25
IUPAC Name[(1S,2R,5R,6R,13S,14R,16S)-16-(diacetyloxymethyl)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] acetate
SMILESCC(=O)OC(OC(C)=O)[C@H]1C(C)(C)[C@H](OC(C)=O)[C@@H]2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@H]3[C@]1(C)C2=O
InChIInChI=1S/C31H38O10/c1-15(32)38-27-20-12-19-21(8-10-30(6)22(19)13-23(35)41-26(30)18-9-11-37-14-18)31(7,25(20)36)24(29(27,4)5)28(39-16(2)33)40-17(3)34/h9,11,14,20-21,24,26-28H,8,10,12-13H2,1-7H3/t20-,21-,24+,26+,27-,30-,31+/m1/s1
InChIKeyRMOKIKYJZPSPLW-RLBPKYTJSA-N
XLogP4.62
TPSA135.41 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.64
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,2R,5R,6R,13S,14R,16S)-16-(diacetyloxymethyl)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] acetate with MolForge

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Related Compounds

[16-(1-acetyloxy-2-methoxy-2-oxoethyl)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] 2,3-dimethylbut-2-enoate
CID 163034010
methyl 2-[(1R,5R,6R,14R,16S)-14-acetyloxy-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate
CID 133053842
methyl 2-[(5R,6R,13R,14S,16S)-14-acetyloxy-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate
CID 23308296
[(1R,2S,5R,6R,13S,14R,16S)-6-(furan-3-yl)-16-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] (Z)-2-methylbut-2-enoate
CID 163186673
methyl 2-acetyloxy-2-[6-(furan-3-yl)-1,5,15,15-tetramethyl-8,14,17-trioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate
CID 74319111
[(5R,6R,13S,16S)-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] propanoate
CID 6857741
methyl 2-[(1R,2S,5R,6R,13S,14R,16S)-6-(furan-3-yl)-14-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate
CID 23258999
methyl 2-[(1S,2S,5S,6S,13R,14R,16S)-6-(furan-3-yl)-14-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate
CID 162913835
methyl 2-[(1R,5R,6R,14S,16S)-6-(furan-3-yl)-14-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate
CID 25055005
[(1R,2S,5R,6S,13R,14S,16R)-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] (2S)-2-methylbutanoate
CID 162972935
methyl 2-acetyloxy-2-[14-acetyloxy-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-2(11)-en-16-yl]acetate
CID 162873060
[(1S,2R,5S,6R,13R,14R,16S)-16-[(1S)-1-acetyloxy-2-methoxy-2-oxoethyl]-6-(furan-3-yl)-13-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] (E)-2-methylbut-2-enoate
CID 98050241

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5R,6R,13S,14R,16S)-16-(diacetyloxymethyl)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] acetate?
The IUPAC name of [(1S,2R,5R,6R,13S,14R,16S)-16-(diacetyloxymethyl)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] acetate (CID 162961743) is [(1S,2R,5R,6R,13S,14R,16S)-16-(diacetyloxymethyl)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] acetate.
What is the SMILES notation for [(1S,2R,5R,6R,13S,14R,16S)-16-(diacetyloxymethyl)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] acetate?
The canonical SMILES for [(1S,2R,5R,6R,13S,14R,16S)-16-(diacetyloxymethyl)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] acetate is CC(=O)OC(OC(C)=O)[C@H]1C(C)(C)[C@H](OC(C)=O)[C@@H]2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@H]3[C@]1(C)C2=O.
What is the InChIKey of [(1S,2R,5R,6R,13S,14R,16S)-16-(diacetyloxymethyl)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] acetate?
The InChIKey is RMOKIKYJZPSPLW-RLBPKYTJSA-N. The full InChI is InChI=1S/C31H38O10/c1-15(32)38-27-20-12-19-21(8-10-30(6)22(19)13-23(35)41-26(30)18-9-11-37-14-18)31(7,25(20)36)24(29(27,4)5)28(39-16(2)33)40-17(3)34/h9,11,14,20-21,24,26-28H,8,10,12-13H2,1-7H3/t20-,21-,24+,26+,27-,30-,31+/m1/s1.
What are the key properties of [(1S,2R,5R,6R,13S,14R,16S)-16-(diacetyloxymethyl)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] acetate?
[(1S,2R,5R,6R,13S,14R,16S)-16-(diacetyloxymethyl)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] acetate has a molecular weight of 570.64 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5R,6R,13S,14R,16S)-16-(diacetyloxymethyl)-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] acetate is sourced from PubChem (CID 162961743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).