methyl 2-[(1S,3Z,5S,6S,8R,11R)-5-acetyloxy-14-methoxy-4,8,11-trimethyl-7,13-dioxo-15-propan-2-yl-12-oxabicyclo[9.4.0]pentadeca-3,14-dien-6-yl]acetate

C26H38O8 — CID 139590224

IUPACmethyl 2-[(1S,3Z,5S,6S,8R,11R)-5-acetyloxy-14-methoxy-4,8,11-trimethyl-7,13-dioxo-15-propan-2-yl-12-oxabicyclo[9.4.0]pentadeca-3,14-dien-6-yl]acetate
SMILESCOC(=O)C[C@@H]1C(=O)[C@H](C)CC[C@@]2(C)OC(=O)C(OC)=C(C(C)C)[C@@H]2C/C=C(/C)[C@H]1OC(C)=O
InChIInChI=1S/C26H38O8/c1-14(2)21-19-10-9-16(4)23(33-17(5)27)18(13-20(28)31-7)22(29)15(3)11-12-26(19,6)34-25(30)24(21)32-8/h9,14-15,18-19,23H,10-13H2,1-8H3/b16-9-/t15-,18-,19+,23-,26-/m1/s1
InChIKeyAGENWZPQZJGIGC-MDNHDUGKSA-N
MW478.58 g/mol
LogP3.92
Rot. Bonds5

About methyl 2-[(1S,3Z,5S,6S,8R,11R)-5-acetyloxy-14-methoxy-4,8,11-trimethyl-7,13-dioxo-15-propan-2-yl-12-oxabicyclo[9.4.0]pentadeca-3,14-dien-6-yl]acetate

methyl 2-[(1S,3Z,5S,6S,8R,11R)-5-acetyloxy-14-methoxy-4,8,11-trimethyl-7,13-dioxo-15-propan-2-yl-12-oxabicyclo[9.4.0]pentadeca-3,14-dien-6-yl]acetate (PubChem CID 139590224) has the molecular formula C26H38O8 and a molecular weight of 478.58 g/mol. Its IUPAC name is methyl 2-[(1S,3Z,5S,6S,8R,11R)-5-acetyloxy-14-methoxy-4,8,11-trimethyl-7,13-dioxo-15-propan-2-yl-12-oxabicyclo[9.4.0]pentadeca-3,14-dien-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,3Z,5S,6S,8R,11R)-5-acetyloxy-14-methoxy-4,8,11-trimethyl-7,13-dioxo-15-propan-2-yl-12-oxabicyclo[9.4.0]pentadeca-3,14-dien-6-yl]acetate
PubChem CID139590224
Molecular FormulaC26H38O8
Molecular Weight478.58 g/mol
Exact Mass478.26
IUPAC Namemethyl 2-[(1S,3Z,5S,6S,8R,11R)-5-acetyloxy-14-methoxy-4,8,11-trimethyl-7,13-dioxo-15-propan-2-yl-12-oxabicyclo[9.4.0]pentadeca-3,14-dien-6-yl]acetate
SMILESCOC(=O)C[C@@H]1C(=O)[C@H](C)CC[C@@]2(C)OC(=O)C(OC)=C(C(C)C)[C@@H]2C/C=C(/C)[C@H]1OC(C)=O
InChIInChI=1S/C26H38O8/c1-14(2)21-19-10-9-16(4)23(33-17(5)27)18(13-20(28)31-7)22(29)15(3)11-12-26(19,6)34-25(30)24(21)32-8/h9,14-15,18-19,23H,10-13H2,1-8H3/b16-9-/t15-,18-,19+,23-,26-/m1/s1
InChIKeyAGENWZPQZJGIGC-MDNHDUGKSA-N
XLogP3.92
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.58
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[(1S,3Z,5S,6S,8R,11R)-5-acetyloxy-14-methoxy-4,8,11-trimethyl-7,13-dioxo-15-propan-2-yl-12-oxabicyclo[9.4.0]pentadeca-3,14-dien-6-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,3Z,5S,6S,8R,11R)-5-acetyloxy-14-methoxy-4,8,11-trimethyl-7,13-dioxo-15-propan-2-yl-12-oxabicyclo[9.4.0]pentadeca-3,14-dien-6-yl]acetate?
The IUPAC name of methyl 2-[(1S,3Z,5S,6S,8R,11R)-5-acetyloxy-14-methoxy-4,8,11-trimethyl-7,13-dioxo-15-propan-2-yl-12-oxabicyclo[9.4.0]pentadeca-3,14-dien-6-yl]acetate (CID 139590224) is methyl 2-[(1S,3Z,5S,6S,8R,11R)-5-acetyloxy-14-methoxy-4,8,11-trimethyl-7,13-dioxo-15-propan-2-yl-12-oxabicyclo[9.4.0]pentadeca-3,14-dien-6-yl]acetate.
What is the SMILES notation for methyl 2-[(1S,3Z,5S,6S,8R,11R)-5-acetyloxy-14-methoxy-4,8,11-trimethyl-7,13-dioxo-15-propan-2-yl-12-oxabicyclo[9.4.0]pentadeca-3,14-dien-6-yl]acetate?
The canonical SMILES for methyl 2-[(1S,3Z,5S,6S,8R,11R)-5-acetyloxy-14-methoxy-4,8,11-trimethyl-7,13-dioxo-15-propan-2-yl-12-oxabicyclo[9.4.0]pentadeca-3,14-dien-6-yl]acetate is COC(=O)C[C@@H]1C(=O)[C@H](C)CC[C@@]2(C)OC(=O)C(OC)=C(C(C)C)[C@@H]2C/C=C(/C)[C@H]1OC(C)=O.
What is the InChIKey of methyl 2-[(1S,3Z,5S,6S,8R,11R)-5-acetyloxy-14-methoxy-4,8,11-trimethyl-7,13-dioxo-15-propan-2-yl-12-oxabicyclo[9.4.0]pentadeca-3,14-dien-6-yl]acetate?
The InChIKey is AGENWZPQZJGIGC-MDNHDUGKSA-N. The full InChI is InChI=1S/C26H38O8/c1-14(2)21-19-10-9-16(4)23(33-17(5)27)18(13-20(28)31-7)22(29)15(3)11-12-26(19,6)34-25(30)24(21)32-8/h9,14-15,18-19,23H,10-13H2,1-8H3/b16-9-/t15-,18-,19+,23-,26-/m1/s1.
What are the key properties of methyl 2-[(1S,3Z,5S,6S,8R,11R)-5-acetyloxy-14-methoxy-4,8,11-trimethyl-7,13-dioxo-15-propan-2-yl-12-oxabicyclo[9.4.0]pentadeca-3,14-dien-6-yl]acetate?
methyl 2-[(1S,3Z,5S,6S,8R,11R)-5-acetyloxy-14-methoxy-4,8,11-trimethyl-7,13-dioxo-15-propan-2-yl-12-oxabicyclo[9.4.0]pentadeca-3,14-dien-6-yl]acetate has a molecular weight of 478.58 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,3Z,5S,6S,8R,11R)-5-acetyloxy-14-methoxy-4,8,11-trimethyl-7,13-dioxo-15-propan-2-yl-12-oxabicyclo[9.4.0]pentadeca-3,14-dien-6-yl]acetate is sourced from PubChem (CID 139590224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).