methyl 2-[[(4S,5R,6Z,9S,10S)-9,10-dihydroxy-18-(2-methoxy-2-oxoethoxy)-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]acetate

C25H30O11 — CID 173478198

About methyl 2-[[(4S,5R,6Z,9S,10S)-9,10-dihydroxy-18-(2-methoxy-2-oxoethoxy)-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]acetate

methyl 2-[[(4S,5R,6Z,9S,10S)-9,10-dihydroxy-18-(2-methoxy-2-oxoethoxy)-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]acetate (PubChem CID 173478198) has the molecular formula C25H30O11 and a molecular weight of 506.50 g/mol. Its IUPAC name is methyl 2-[[(4S,5R,6Z,9S,10S)-9,10-dihydroxy-18-(2-methoxy-2-oxoethoxy)-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[[(4S,5R,6Z,9S,10S)-9,10-dihydroxy-18-(2-methoxy-2-oxoethoxy)-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]acetate
• PubChem CID: 173478198
• Molecular Formula: C25H30O11
• Molecular Weight: 506.50 g/mol
• Exact Mass: 506.18
• IUPAC Name: methyl 2-[[(4S,5R,6Z,9S,10S)-9,10-dihydroxy-18-(2-methoxy-2-oxoethoxy)-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]acetate
• SMILES: COC(=O)COc1cc2c(c(OCC(=O)OC)c1)C(=O)O[C@@H](C)[C@H](C)/C=C\C(=O)[C@@H](O)[C@@H](O)CC=C2
• InChI: InChI=1S/C25H30O11/c1-14-8-9-19(27)24(30)18(26)7-5-6-16-10-17(34-12-21(28)32-3)11-20(35-13-22(29)33-4)23(16)25(31)36-15(14)2/h5-6,8-11,14-15,18,24,26,30H,7,12-13H2,1-4H3/b6-5?,9-8-/t14-,15+,18+,24+/m1/s1
• InChIKey: NWYYUMRVHIDSRJ-VURYYUHASA-N
• XLogP: 1.24
• TPSA: 154.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.50
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(4S,5R,6Z,9S,10S)-9,10-dihydroxy-18-(2-methoxy-2-oxoethoxy)-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]acetate?

The IUPAC name of methyl 2-[[(4S,5R,6Z,9S,10S)-9,10-dihydroxy-18-(2-methoxy-2-oxoethoxy)-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]acetate (CID 173478198) is methyl 2-[[(4S,5R,6Z,9S,10S)-9,10-dihydroxy-18-(2-methoxy-2-oxoethoxy)-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]acetate.

What is the SMILES notation for methyl 2-[[(4S,5R,6Z,9S,10S)-9,10-dihydroxy-18-(2-methoxy-2-oxoethoxy)-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]acetate?

The canonical SMILES for methyl 2-[[(4S,5R,6Z,9S,10S)-9,10-dihydroxy-18-(2-methoxy-2-oxoethoxy)-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]acetate is COC(=O)COc1cc2c(c(OCC(=O)OC)c1)C(=O)O[C@@H](C)[C@H](C)/C=C\C(=O)[C@@H](O)[C@@H](O)CC=C2.

What is the InChIKey of methyl 2-[[(4S,5R,6Z,9S,10S)-9,10-dihydroxy-18-(2-methoxy-2-oxoethoxy)-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]acetate?

The InChIKey is NWYYUMRVHIDSRJ-VURYYUHASA-N. The full InChI is InChI=1S/C25H30O11/c1-14-8-9-19(27)24(30)18(26)7-5-6-16-10-17(34-12-21(28)32-3)11-20(35-13-22(29)33-4)23(16)25(31)36-15(14)2/h5-6,8-11,14-15,18,24,26,30H,7,12-13H2,1-4H3/b6-5?,9-8-/t14-,15+,18+,24+/m1/s1.

What are the key properties of methyl 2-[[(4S,5R,6Z,9S,10S)-9,10-dihydroxy-18-(2-methoxy-2-oxoethoxy)-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]acetate?

methyl 2-[[(4S,5R,6Z,9S,10S)-9,10-dihydroxy-18-(2-methoxy-2-oxoethoxy)-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]acetate has a molecular weight of 506.50 g/mol, XLogP of 1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(4S,5R,6Z,9S,10S)-9,10-dihydroxy-18-(2-methoxy-2-oxoethoxy)-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]acetate is sourced from PubChem (CID 173478198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).