methyl 2-[11,14-diacetyloxy-6-ethyl-10-[2-(furan-3-yl)-3,3-dimethyl-5-(2-methylpropanoyl)-6-oxooxan-4-yl]-12-hydroxy-3,5-dimethyl-7,9,13-trioxapentacyclo[6.4.1.13,12.01,5.06,10]tetradecan-4-yl]acetate

About methyl 2-[11,14-diacetyloxy-6-ethyl-10-[2-(furan-3-yl)-3,3-dimethyl-5-(2-methylpropanoyl)-6-oxooxan-4-yl]-12-hydroxy-3,5-dimethyl-7,9,13-trioxapentacyclo[6.4.1.13,12.01,5.06,10]tetradecan-4-yl]acetate

methyl 2-[11,14-diacetyloxy-6-ethyl-10-[2-(furan-3-yl)-3,3-dimethyl-5-(2-methylpropanoyl)-6-oxooxan-4-yl]-12-hydroxy-3,5-dimethyl-7,9,13-trioxapentacyclo[6.4.1.13,12.01,5.06,10]tetradecan-4-yl]acetate (PubChem CID 71044976) has the molecular formula C37H48O14 and a molecular weight of 716.78 g/mol. Its IUPAC name is methyl 2-[11,14-diacetyloxy-6-ethyl-10-[2-(furan-3-yl)-3,3-dimethyl-5-(2-methylpropanoyl)-6-oxooxan-4-yl]-12-hydroxy-3,5-dimethyl-7,9,13-trioxapentacyclo[6.4.1.13,12.01,5.06,10]tetradecan-4-yl]acetate.

Molecular Properties

Compound Name	methyl 2-[11,14-diacetyloxy-6-ethyl-10-[2-(furan-3-yl)-3,3-dimethyl-5-(2-methylpropanoyl)-6-oxooxan-4-yl]-12-hydroxy-3,5-dimethyl-7,9,13-trioxapentacyclo[6.4.1.13,12.01,5.06,10]tetradecan-4-yl]acetate
PubChem CID	71044976
Molecular Formula	C37H48O14
Molecular Weight	716.78 g/mol
Exact Mass	716.30
IUPAC Name	methyl 2-[11,14-diacetyloxy-6-ethyl-10-[2-(furan-3-yl)-3,3-dimethyl-5-(2-methylpropanoyl)-6-oxooxan-4-yl]-12-hydroxy-3,5-dimethyl-7,9,13-trioxapentacyclo[6.4.1.13,12.01,5.06,10]tetradecan-4-yl]acetate
SMILES	CCC12OC3OC1(C1C(C(=O)C(C)C)C(=O)OC(c4ccoc4)C1(C)C)C(OC(C)=O)C1(O)C(OC(C)=O)C4(C)CC1(O3)C2(C)C4CC(=O)OC
InChI	InChI=1S/C37H48O14/c1-11-34-33(9)21(14-22(40)44-10)32(8)16-35(33)36(43,28(32)46-18(4)38)29(47-19(5)39)37(34,51-30(49-34)50-35)25-23(24(41)17(2)3)27(42)48-26(31(25,6)7)20-12-13-45-15-20/h12-13,15,17,21,23,25-26,28-30,43H,11,14,16H2,1-10H3
InChIKey	XMWMLVUBLIIATD-UHFFFAOYSA-N
XLogP	3.57
TPSA	183.33 Å²
H-Bond Donors	1
H-Bond Acceptors	14
Rotatable Bonds	9
Heavy Atoms	51
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.78
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl 2-[11,14-diacetyloxy-6-ethyl-10-[2-(furan-3-yl)-3,3-dimethyl-5-(2-methylpropanoyl)-6-oxooxan-4-yl]-12-hydroxy-3,5-dimethyl-7,9,13-trioxapentacyclo[6.4.1.13,12.01,5.06,10]tetradecan-4-yl]acetate?

The IUPAC name of methyl 2-[11,14-diacetyloxy-6-ethyl-10-[2-(furan-3-yl)-3,3-dimethyl-5-(2-methylpropanoyl)-6-oxooxan-4-yl]-12-hydroxy-3,5-dimethyl-7,9,13-trioxapentacyclo[6.4.1.13,12.01,5.06,10]tetradecan-4-yl]acetate (CID 71044976) is methyl 2-[11,14-diacetyloxy-6-ethyl-10-[2-(furan-3-yl)-3,3-dimethyl-5-(2-methylpropanoyl)-6-oxooxan-4-yl]-12-hydroxy-3,5-dimethyl-7,9,13-trioxapentacyclo[6.4.1.13,12.01,5.06,10]tetradecan-4-yl]acetate.

What is the SMILES notation for methyl 2-[11,14-diacetyloxy-6-ethyl-10-[2-(furan-3-yl)-3,3-dimethyl-5-(2-methylpropanoyl)-6-oxooxan-4-yl]-12-hydroxy-3,5-dimethyl-7,9,13-trioxapentacyclo[6.4.1.13,12.01,5.06,10]tetradecan-4-yl]acetate?

The canonical SMILES for methyl 2-[11,14-diacetyloxy-6-ethyl-10-[2-(furan-3-yl)-3,3-dimethyl-5-(2-methylpropanoyl)-6-oxooxan-4-yl]-12-hydroxy-3,5-dimethyl-7,9,13-trioxapentacyclo[6.4.1.13,12.01,5.06,10]tetradecan-4-yl]acetate is CCC12OC3OC1(C1C(C(=O)C(C)C)C(=O)OC(c4ccoc4)C1(C)C)C(OC(C)=O)C1(O)C(OC(C)=O)C4(C)CC1(O3)C2(C)C4CC(=O)OC.

What is the InChIKey of methyl 2-[11,14-diacetyloxy-6-ethyl-10-[2-(furan-3-yl)-3,3-dimethyl-5-(2-methylpropanoyl)-6-oxooxan-4-yl]-12-hydroxy-3,5-dimethyl-7,9,13-trioxapentacyclo[6.4.1.13,12.01,5.06,10]tetradecan-4-yl]acetate?

The InChIKey is XMWMLVUBLIIATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48O14/c1-11-34-33(9)21(14-22(40)44-10)32(8)16-35(33)36(43,28(32)46-18(4)38)29(47-19(5)39)37(34,51-30(49-34)50-35)25-23(24(41)17(2)3)27(42)48-26(31(25,6)7)20-12-13-45-15-20/h12-13,15,17,21,23,25-26,28-30,43H,11,14,16H2,1-10H3.

What are the key properties of methyl 2-[11,14-diacetyloxy-6-ethyl-10-[2-(furan-3-yl)-3,3-dimethyl-5-(2-methylpropanoyl)-6-oxooxan-4-yl]-12-hydroxy-3,5-dimethyl-7,9,13-trioxapentacyclo[6.4.1.13,12.01,5.06,10]tetradecan-4-yl]acetate?

methyl 2-[11,14-diacetyloxy-6-ethyl-10-[2-(furan-3-yl)-3,3-dimethyl-5-(2-methylpropanoyl)-6-oxooxan-4-yl]-12-hydroxy-3,5-dimethyl-7,9,13-trioxapentacyclo[6.4.1.13,12.01,5.06,10]tetradecan-4-yl]acetate has a molecular weight of 716.78 g/mol, XLogP of 3.57, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[11,14-diacetyloxy-6-ethyl-10-[2-(furan-3-yl)-3,3-dimethyl-5-(2-methylpropanoyl)-6-oxooxan-4-yl]-12-hydroxy-3,5-dimethyl-7,9,13-trioxapentacyclo[6.4.1.13,12.01,5.06,10]tetradecan-4-yl]acetate is sourced from PubChem (CID 71044976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).