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

C31H38O11 — CID 6708633

IUPACmethyl 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
SMILESCOC(=O)CC1C(C)(C)C(OC(C)=O)[C@@H]2[C@@H](OC(C)=O)C34O[C@@]2(O)[C@]1(C)C3CC[C@]1(C)C4=CC(=O)O[C@H]1c1ccoc1
InChIInChI=1S/C31H38O11/c1-15(32)39-25-23-26(40-16(2)33)30-18(29(6,31(23,36)42-30)19(27(25,3)4)12-21(34)37-7)8-10-28(5)20(30)13-22(35)41-24(28)17-9-11-38-14-17/h9,11,13-14,18-19,23-26,36H,8,10,12H2,1-7H3/t18?,19?,23-,24+,25?,26-,28-,29-,30?,31-/m1/s1
InChIKeyAOUYWWJPLUTFAB-FPBLBJKUSA-N
MW586.63 g/mol
LogP3.40
Rot. Bonds5

About 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

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 (PubChem CID 6708633) has the molecular formula C31H38O11 and a molecular weight of 586.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID6708633
Molecular FormulaC31H38O11
Molecular Weight586.63 g/mol
Exact Mass586.24
IUPAC Namemethyl 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
SMILESCOC(=O)CC1C(C)(C)C(OC(C)=O)[C@@H]2[C@@H](OC(C)=O)C34O[C@@]2(O)[C@]1(C)C3CC[C@]1(C)C4=CC(=O)O[C@H]1c1ccoc1
InChIInChI=1S/C31H38O11/c1-15(32)39-25-23-26(40-16(2)33)30-18(29(6,31(23,36)42-30)19(27(25,3)4)12-21(34)37-7)8-10-28(5)20(30)13-22(35)41-24(28)17-9-11-38-14-17/h9,11,13-14,18-19,23-26,36H,8,10,12H2,1-7H3/t18?,19?,23-,24+,25?,26-,28-,29-,30?,31-/m1/s1
InChIKeyAOUYWWJPLUTFAB-FPBLBJKUSA-N
XLogP3.40
TPSA147.80 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.63
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)CC1C(C)(C)C(OC(C)=O)[C@@H]2[C@@H](OC(C)=O)C34O[C@@]2(O)[C@]1(C)C3CC[C@]1(C)C4=CC(=O)O[C@H]1c1ccoc1.
What is the InChIKey of 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?
The InChIKey is AOUYWWJPLUTFAB-FPBLBJKUSA-N. The full InChI is InChI=1S/C31H38O11/c1-15(32)39-25-23-26(40-16(2)33)30-18(29(6,31(23,36)42-30)19(27(25,3)4)12-21(34)37-7)8-10-28(5)20(30)13-22(35)41-24(28)17-9-11-38-14-17/h9,11,13-14,18-19,23-26,36H,8,10,12H2,1-7H3/t18?,19?,23-,24+,25?,26-,28-,29-,30?,31-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 586.63 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6708633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).