methyl (1S,3Z,5S,8S,9S,11R,14R)-17-methoxy-4,8,11,14-tetramethyl-7,10,16-trioxo-18-propan-2-yl-6,15-dioxatricyclo[12.4.0.05,9]octadeca-3,17-diene-8-carboxylate

C26H36O8 — CID 139590222

IUPACmethyl (1S,3Z,5S,8S,9S,11R,14R)-17-methoxy-4,8,11,14-tetramethyl-7,10,16-trioxo-18-propan-2-yl-6,15-dioxatricyclo[12.4.0.05,9]octadeca-3,17-diene-8-carboxylate
SMILESCOC(=O)[C@@]1(C)C(=O)O[C@@H]2/C(C)=C\C[C@H]3C(C(C)C)=C(OC)C(=O)O[C@]3(C)CC[C@@H](C)C(=O)[C@H]21
InChIInChI=1S/C26H36O8/c1-13(2)17-16-10-9-15(4)20-18(26(6,23(29)32-8)24(30)33-20)19(27)14(3)11-12-25(16,5)34-22(28)21(17)31-7/h9,13-14,16,18,20H,10-12H2,1-8H3/b15-9-/t14-,16+,18-,20-,25-,26+/m1/s1
InChIKeyPECJFSSLYKTHRU-FAMBKVPISA-N
MW476.57 g/mol
LogP3.53
Rot. Bonds3

About methyl (1S,3Z,5S,8S,9S,11R,14R)-17-methoxy-4,8,11,14-tetramethyl-7,10,16-trioxo-18-propan-2-yl-6,15-dioxatricyclo[12.4.0.05,9]octadeca-3,17-diene-8-carboxylate

methyl (1S,3Z,5S,8S,9S,11R,14R)-17-methoxy-4,8,11,14-tetramethyl-7,10,16-trioxo-18-propan-2-yl-6,15-dioxatricyclo[12.4.0.05,9]octadeca-3,17-diene-8-carboxylate (PubChem CID 139590222) has the molecular formula C26H36O8 and a molecular weight of 476.57 g/mol. Its IUPAC name is methyl (1S,3Z,5S,8S,9S,11R,14R)-17-methoxy-4,8,11,14-tetramethyl-7,10,16-trioxo-18-propan-2-yl-6,15-dioxatricyclo[12.4.0.05,9]octadeca-3,17-diene-8-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3Z,5S,8S,9S,11R,14R)-17-methoxy-4,8,11,14-tetramethyl-7,10,16-trioxo-18-propan-2-yl-6,15-dioxatricyclo[12.4.0.05,9]octadeca-3,17-diene-8-carboxylate
PubChem CID139590222
Molecular FormulaC26H36O8
Molecular Weight476.57 g/mol
Exact Mass476.24
IUPAC Namemethyl (1S,3Z,5S,8S,9S,11R,14R)-17-methoxy-4,8,11,14-tetramethyl-7,10,16-trioxo-18-propan-2-yl-6,15-dioxatricyclo[12.4.0.05,9]octadeca-3,17-diene-8-carboxylate
SMILESCOC(=O)[C@@]1(C)C(=O)O[C@@H]2/C(C)=C\C[C@H]3C(C(C)C)=C(OC)C(=O)O[C@]3(C)CC[C@@H](C)C(=O)[C@H]21
InChIInChI=1S/C26H36O8/c1-13(2)17-16-10-9-15(4)20-18(26(6,23(29)32-8)24(30)33-20)19(27)14(3)11-12-25(16,5)34-22(28)21(17)31-7/h9,13-14,16,18,20H,10-12H2,1-8H3/b15-9-/t14-,16+,18-,20-,25-,26+/m1/s1
InChIKeyPECJFSSLYKTHRU-FAMBKVPISA-N
XLogP3.53
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (1S,3Z,5S,8S,9S,11R,14R)-17-methoxy-4,8,11,14-tetramethyl-7,10,16-trioxo-18-propan-2-yl-6,15-dioxatricyclo[12.4.0.05,9]octadeca-3,17-diene-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3Z,5S,8S,9S,11R,14R)-17-methoxy-4,8,11,14-tetramethyl-7,10,16-trioxo-18-propan-2-yl-6,15-dioxatricyclo[12.4.0.05,9]octadeca-3,17-diene-8-carboxylate?
The IUPAC name of methyl (1S,3Z,5S,8S,9S,11R,14R)-17-methoxy-4,8,11,14-tetramethyl-7,10,16-trioxo-18-propan-2-yl-6,15-dioxatricyclo[12.4.0.05,9]octadeca-3,17-diene-8-carboxylate (CID 139590222) is methyl (1S,3Z,5S,8S,9S,11R,14R)-17-methoxy-4,8,11,14-tetramethyl-7,10,16-trioxo-18-propan-2-yl-6,15-dioxatricyclo[12.4.0.05,9]octadeca-3,17-diene-8-carboxylate.
What is the SMILES notation for methyl (1S,3Z,5S,8S,9S,11R,14R)-17-methoxy-4,8,11,14-tetramethyl-7,10,16-trioxo-18-propan-2-yl-6,15-dioxatricyclo[12.4.0.05,9]octadeca-3,17-diene-8-carboxylate?
The canonical SMILES for methyl (1S,3Z,5S,8S,9S,11R,14R)-17-methoxy-4,8,11,14-tetramethyl-7,10,16-trioxo-18-propan-2-yl-6,15-dioxatricyclo[12.4.0.05,9]octadeca-3,17-diene-8-carboxylate is COC(=O)[C@@]1(C)C(=O)O[C@@H]2/C(C)=C\C[C@H]3C(C(C)C)=C(OC)C(=O)O[C@]3(C)CC[C@@H](C)C(=O)[C@H]21.
What is the InChIKey of methyl (1S,3Z,5S,8S,9S,11R,14R)-17-methoxy-4,8,11,14-tetramethyl-7,10,16-trioxo-18-propan-2-yl-6,15-dioxatricyclo[12.4.0.05,9]octadeca-3,17-diene-8-carboxylate?
The InChIKey is PECJFSSLYKTHRU-FAMBKVPISA-N. The full InChI is InChI=1S/C26H36O8/c1-13(2)17-16-10-9-15(4)20-18(26(6,23(29)32-8)24(30)33-20)19(27)14(3)11-12-25(16,5)34-22(28)21(17)31-7/h9,13-14,16,18,20H,10-12H2,1-8H3/b15-9-/t14-,16+,18-,20-,25-,26+/m1/s1.
What are the key properties of methyl (1S,3Z,5S,8S,9S,11R,14R)-17-methoxy-4,8,11,14-tetramethyl-7,10,16-trioxo-18-propan-2-yl-6,15-dioxatricyclo[12.4.0.05,9]octadeca-3,17-diene-8-carboxylate?
methyl (1S,3Z,5S,8S,9S,11R,14R)-17-methoxy-4,8,11,14-tetramethyl-7,10,16-trioxo-18-propan-2-yl-6,15-dioxatricyclo[12.4.0.05,9]octadeca-3,17-diene-8-carboxylate has a molecular weight of 476.57 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3Z,5S,8S,9S,11R,14R)-17-methoxy-4,8,11,14-tetramethyl-7,10,16-trioxo-18-propan-2-yl-6,15-dioxatricyclo[12.4.0.05,9]octadeca-3,17-diene-8-carboxylate is sourced from PubChem (CID 139590222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).