methyl 2-[(1S,3S,5S,7R,8S,10R,14R,15S)-5-acetyloxy-15-(furan-3-yl)-10-hydroxy-6,6,8,14-tetramethyl-11,17-dioxo-2,16-dioxatetracyclo[8.8.0.01,14.03,8]octadecan-7-yl]acetate

C29H38O10 — CID 24882296

IUPACmethyl 2-[(1S,3S,5S,7R,8S,10R,14R,15S)-5-acetyloxy-15-(furan-3-yl)-10-hydroxy-6,6,8,14-tetramethyl-11,17-dioxo-2,16-dioxatetracyclo[8.8.0.01,14.03,8]octadecan-7-yl]acetate
SMILESCOC(=O)C[C@@H]1C(C)(C)[C@@H](OC(C)=O)C[C@@H]2O[C@@]34CC(=O)O[C@@H](c5ccoc5)[C@@]3(C)CCC(=O)[C@@]4(O)C[C@]21C
InChIInChI=1S/C29H38O10/c1-16(30)37-20-12-21-26(4,18(25(20,2)3)11-22(32)35-6)15-28(34)19(31)7-9-27(5)24(17-8-10-36-14-17)38-23(33)13-29(27,28)39-21/h8,10,14,18,20-21,24,34H,7,9,11-13,15H2,1-6H3/t18-,20+,21+,24+,26+,27-,28+,29+/m1/s1
InChIKeyUHRURNYDVVBBBS-VUVYAIDJSA-N
MW546.61 g/mol
LogP3.44
Rot. Bonds4

About methyl 2-[(1S,3S,5S,7R,8S,10R,14R,15S)-5-acetyloxy-15-(furan-3-yl)-10-hydroxy-6,6,8,14-tetramethyl-11,17-dioxo-2,16-dioxatetracyclo[8.8.0.01,14.03,8]octadecan-7-yl]acetate

methyl 2-[(1S,3S,5S,7R,8S,10R,14R,15S)-5-acetyloxy-15-(furan-3-yl)-10-hydroxy-6,6,8,14-tetramethyl-11,17-dioxo-2,16-dioxatetracyclo[8.8.0.01,14.03,8]octadecan-7-yl]acetate (PubChem CID 24882296) has the molecular formula C29H38O10 and a molecular weight of 546.61 g/mol. Its IUPAC name is methyl 2-[(1S,3S,5S,7R,8S,10R,14R,15S)-5-acetyloxy-15-(furan-3-yl)-10-hydroxy-6,6,8,14-tetramethyl-11,17-dioxo-2,16-dioxatetracyclo[8.8.0.01,14.03,8]octadecan-7-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,3S,5S,7R,8S,10R,14R,15S)-5-acetyloxy-15-(furan-3-yl)-10-hydroxy-6,6,8,14-tetramethyl-11,17-dioxo-2,16-dioxatetracyclo[8.8.0.01,14.03,8]octadecan-7-yl]acetate
PubChem CID24882296
Molecular FormulaC29H38O10
Molecular Weight546.61 g/mol
Exact Mass546.25
IUPAC Namemethyl 2-[(1S,3S,5S,7R,8S,10R,14R,15S)-5-acetyloxy-15-(furan-3-yl)-10-hydroxy-6,6,8,14-tetramethyl-11,17-dioxo-2,16-dioxatetracyclo[8.8.0.01,14.03,8]octadecan-7-yl]acetate
SMILESCOC(=O)C[C@@H]1C(C)(C)[C@@H](OC(C)=O)C[C@@H]2O[C@@]34CC(=O)O[C@@H](c5ccoc5)[C@@]3(C)CCC(=O)[C@@]4(O)C[C@]21C
InChIInChI=1S/C29H38O10/c1-16(30)37-20-12-21-26(4,18(25(20,2)3)11-22(32)35-6)15-28(34)19(31)7-9-27(5)24(17-8-10-36-14-17)38-23(33)13-29(27,28)39-21/h8,10,14,18,20-21,24,34H,7,9,11-13,15H2,1-6H3/t18-,20+,21+,24+,26+,27-,28+,29+/m1/s1
InChIKeyUHRURNYDVVBBBS-VUVYAIDJSA-N
XLogP3.44
TPSA138.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.61
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 2-[(1S,3S,5S,7R,8S,10R,14R,15S)-5-acetyloxy-15-(furan-3-yl)-10-hydroxy-6,6,8,14-tetramethyl-11,17-dioxo-2,16-dioxatetracyclo[8.8.0.01,14.03,8]octadecan-7-yl]acetate with MolForge

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Related Compounds

methyl 2-[5,9-diacetyloxy-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate
CID 162999881
methyl 2-[(1R,3S,5R,7S,8R,12S,13S)-5,10-diacetyloxy-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-9,15-dioxo-2,14-dioxatetracyclo[8.6.1.01,12.03,8]heptadecan-7-yl]acetate
CID 102382759
methyl 2-[(1R,3R,4R,5S,7S,8R,9S,12S,13S)-4,5-diacetyloxy-13-(furan-3-yl)-9-hydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate
CID 16742797
methyl 2-[(1R,3R,4R,5S,7S,8R,9R,12S,13S)-4,5-diacetyloxy-13-(furan-3-yl)-9-hydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate
CID 102079722
methyl 2-[8-(furan-3-yl)-1,3-dihydroxy-7,16,18-trimethyl-10,15-dioxo-9,13-dioxahexacyclo[14.2.1.02,14.03,12.04,18.07,12]nonadecan-17-yl]acetate
CID 162884206
methyl 2-[(1R,3R,7S,8R,9R,12S,13S)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate
CID 162865781
methyl 2-[(1S,3S,8R,9R,12S,13S)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate
CID 59707374
[(1S,2R,5S,6S,10S,12S,13R,14R,15R,17S)-13-acetyloxy-6-(furan-3-yl)-17-(2-methoxy-2-oxoethyl)-1,5,16,16-tetramethyl-8,18-dioxo-7,11-dioxapentacyclo[12.3.1.02,12.05,10.010,12]octadecan-15-yl] 2-methylpropanoate
CID 102274582
methyl 2-[(1R,3R,4R,5S,7S,8R,9R,10R,12S,13S)-4,5-diacetyloxy-13-(furan-3-yl)-9,10-dihydroxy-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate
CID 101473541
methyl 2-[(1R,2R,6S,7S,10R,11R,13R,14S,16R)-6-(furan-3-yl)-2,10,16-trihydroxy-7,13,15,15-tetramethyl-4,12-dioxo-5,17-dioxapentacyclo[11.4.1.01,10.02,7.011,16]octadecan-14-yl]acetate
CID 139192380
methyl 2-[16,22-diacetyloxy-5-(furan-3-yl)-15-hydroxy-4,12,17,19-tetramethyl-7-oxo-6,11,13,20-tetraoxahexacyclo[10.7.1.110,15.117,19.01,10.04,9]docosan-18-yl]acetate
CID 178037346
[(1R,2R,3R,5R,6S,8R,9S,11R,13S,17S,18S,20R,22S)-8-acetyloxy-17-(furan-3-yl)-3,7-dihydroxy-22-(2-methoxy-2-oxoethyl)-2,5,11,18-tetramethyl-20-[(2R)-2-methylbutanoyl]oxy-15-oxo-10,12,16,21-tetraoxaheptacyclo[9.9.1.12,5.01,9.03,7.09,13.013,18]docosan-6-yl] (2R,3S)-2,3-dimethyloxirane-2-carboxylate
CID 101280265

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,3S,5S,7R,8S,10R,14R,15S)-5-acetyloxy-15-(furan-3-yl)-10-hydroxy-6,6,8,14-tetramethyl-11,17-dioxo-2,16-dioxatetracyclo[8.8.0.01,14.03,8]octadecan-7-yl]acetate?
The IUPAC name of methyl 2-[(1S,3S,5S,7R,8S,10R,14R,15S)-5-acetyloxy-15-(furan-3-yl)-10-hydroxy-6,6,8,14-tetramethyl-11,17-dioxo-2,16-dioxatetracyclo[8.8.0.01,14.03,8]octadecan-7-yl]acetate (CID 24882296) is methyl 2-[(1S,3S,5S,7R,8S,10R,14R,15S)-5-acetyloxy-15-(furan-3-yl)-10-hydroxy-6,6,8,14-tetramethyl-11,17-dioxo-2,16-dioxatetracyclo[8.8.0.01,14.03,8]octadecan-7-yl]acetate.
What is the SMILES notation for methyl 2-[(1S,3S,5S,7R,8S,10R,14R,15S)-5-acetyloxy-15-(furan-3-yl)-10-hydroxy-6,6,8,14-tetramethyl-11,17-dioxo-2,16-dioxatetracyclo[8.8.0.01,14.03,8]octadecan-7-yl]acetate?
The canonical SMILES for methyl 2-[(1S,3S,5S,7R,8S,10R,14R,15S)-5-acetyloxy-15-(furan-3-yl)-10-hydroxy-6,6,8,14-tetramethyl-11,17-dioxo-2,16-dioxatetracyclo[8.8.0.01,14.03,8]octadecan-7-yl]acetate is COC(=O)C[C@@H]1C(C)(C)[C@@H](OC(C)=O)C[C@@H]2O[C@@]34CC(=O)O[C@@H](c5ccoc5)[C@@]3(C)CCC(=O)[C@@]4(O)C[C@]21C.
What is the InChIKey of methyl 2-[(1S,3S,5S,7R,8S,10R,14R,15S)-5-acetyloxy-15-(furan-3-yl)-10-hydroxy-6,6,8,14-tetramethyl-11,17-dioxo-2,16-dioxatetracyclo[8.8.0.01,14.03,8]octadecan-7-yl]acetate?
The InChIKey is UHRURNYDVVBBBS-VUVYAIDJSA-N. The full InChI is InChI=1S/C29H38O10/c1-16(30)37-20-12-21-26(4,18(25(20,2)3)11-22(32)35-6)15-28(34)19(31)7-9-27(5)24(17-8-10-36-14-17)38-23(33)13-29(27,28)39-21/h8,10,14,18,20-21,24,34H,7,9,11-13,15H2,1-6H3/t18-,20+,21+,24+,26+,27-,28+,29+/m1/s1.
What are the key properties of methyl 2-[(1S,3S,5S,7R,8S,10R,14R,15S)-5-acetyloxy-15-(furan-3-yl)-10-hydroxy-6,6,8,14-tetramethyl-11,17-dioxo-2,16-dioxatetracyclo[8.8.0.01,14.03,8]octadecan-7-yl]acetate?
methyl 2-[(1S,3S,5S,7R,8S,10R,14R,15S)-5-acetyloxy-15-(furan-3-yl)-10-hydroxy-6,6,8,14-tetramethyl-11,17-dioxo-2,16-dioxatetracyclo[8.8.0.01,14.03,8]octadecan-7-yl]acetate has a molecular weight of 546.61 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,3S,5S,7R,8S,10R,14R,15S)-5-acetyloxy-15-(furan-3-yl)-10-hydroxy-6,6,8,14-tetramethyl-11,17-dioxo-2,16-dioxatetracyclo[8.8.0.01,14.03,8]octadecan-7-yl]acetate is sourced from PubChem (CID 24882296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).