methyl 2-[14-acetyloxy-6-(furan-3-yl)-8-hydroxy-1,5,15,15-tetramethyl-17-oxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate

C29H38O8 — CID 14379395

IUPACmethyl 2-[14-acetyloxy-6-(furan-3-yl)-8-hydroxy-1,5,15,15-tetramethyl-17-oxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate
SMILESCOC(=O)CC1C(C)(C)C(OC(C)=O)C2CC3=C4CC(O)OC(c5ccoc5)C4(C)CCC3C1(C)C2=O
InChIInChI=1S/C29H38O8/c1-15(30)36-26-18-11-17-19(29(5,24(18)33)21(27(26,2)3)13-22(31)34-6)7-9-28(4)20(17)12-23(32)37-25(28)16-8-10-35-14-16/h8,10,14,18-19,21,23,25-26,32H,7,9,11-13H2,1-6H3
InChIKeyQVZKVRBKYFMCNC-UHFFFAOYSA-N
MW514.62 g/mol
LogP4.52
Rot. Bonds4

About methyl 2-[14-acetyloxy-6-(furan-3-yl)-8-hydroxy-1,5,15,15-tetramethyl-17-oxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate

methyl 2-[14-acetyloxy-6-(furan-3-yl)-8-hydroxy-1,5,15,15-tetramethyl-17-oxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate (PubChem CID 14379395) has the molecular formula C29H38O8 and a molecular weight of 514.62 g/mol. Its IUPAC name is methyl 2-[14-acetyloxy-6-(furan-3-yl)-8-hydroxy-1,5,15,15-tetramethyl-17-oxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[14-acetyloxy-6-(furan-3-yl)-8-hydroxy-1,5,15,15-tetramethyl-17-oxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate
PubChem CID14379395
Molecular FormulaC29H38O8
Molecular Weight514.62 g/mol
Exact Mass514.26
IUPAC Namemethyl 2-[14-acetyloxy-6-(furan-3-yl)-8-hydroxy-1,5,15,15-tetramethyl-17-oxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate
SMILESCOC(=O)CC1C(C)(C)C(OC(C)=O)C2CC3=C4CC(O)OC(c5ccoc5)C4(C)CCC3C1(C)C2=O
InChIInChI=1S/C29H38O8/c1-15(30)36-26-18-11-17-19(29(5,24(18)33)21(27(26,2)3)13-22(31)34-6)7-9-28(4)20(17)12-23(32)37-25(28)16-8-10-35-14-16/h8,10,14,18-19,21,23,25-26,32H,7,9,11-13H2,1-6H3
InChIKeyQVZKVRBKYFMCNC-UHFFFAOYSA-N
XLogP4.52
TPSA112.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.62
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[14-acetyloxy-6-(furan-3-yl)-8-hydroxy-1,5,15,15-tetramethyl-17-oxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[14-acetyloxy-6-(furan-3-yl)-8-hydroxy-1,5,15,15-tetramethyl-17-oxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate?
The IUPAC name of methyl 2-[14-acetyloxy-6-(furan-3-yl)-8-hydroxy-1,5,15,15-tetramethyl-17-oxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate (CID 14379395) is methyl 2-[14-acetyloxy-6-(furan-3-yl)-8-hydroxy-1,5,15,15-tetramethyl-17-oxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate.
What is the SMILES notation for methyl 2-[14-acetyloxy-6-(furan-3-yl)-8-hydroxy-1,5,15,15-tetramethyl-17-oxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate?
The canonical SMILES for methyl 2-[14-acetyloxy-6-(furan-3-yl)-8-hydroxy-1,5,15,15-tetramethyl-17-oxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate is COC(=O)CC1C(C)(C)C(OC(C)=O)C2CC3=C4CC(O)OC(c5ccoc5)C4(C)CCC3C1(C)C2=O.
What is the InChIKey of methyl 2-[14-acetyloxy-6-(furan-3-yl)-8-hydroxy-1,5,15,15-tetramethyl-17-oxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate?
The InChIKey is QVZKVRBKYFMCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38O8/c1-15(30)36-26-18-11-17-19(29(5,24(18)33)21(27(26,2)3)13-22(31)34-6)7-9-28(4)20(17)12-23(32)37-25(28)16-8-10-35-14-16/h8,10,14,18-19,21,23,25-26,32H,7,9,11-13H2,1-6H3.
What are the key properties of methyl 2-[14-acetyloxy-6-(furan-3-yl)-8-hydroxy-1,5,15,15-tetramethyl-17-oxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate?
methyl 2-[14-acetyloxy-6-(furan-3-yl)-8-hydroxy-1,5,15,15-tetramethyl-17-oxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate has a molecular weight of 514.62 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[14-acetyloxy-6-(furan-3-yl)-8-hydroxy-1,5,15,15-tetramethyl-17-oxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate is sourced from PubChem (CID 14379395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).