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

C25H30O10 — CID 173470798

IUPACmethyl 2-[[(4S,5R,6Z,9S,10S)-9,10-dihydroxy-4,5-dimethyl-2,8-dioxo-16-(2-oxopropoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-18-yl]oxy]acetate
SMILESCOC(=O)COc1cc(OCC(C)=O)cc2c1C(=O)O[C@@H](C)[C@H](C)/C=C\C(=O)[C@@H](O)[C@@H](O)CC=C2
InChIInChI=1S/C25H30O10/c1-14-8-9-20(28)24(30)19(27)7-5-6-17-10-18(33-12-15(2)26)11-21(34-13-22(29)32-4)23(17)25(31)35-16(14)3/h5-6,8-11,14,16,19,24,27,30H,7,12-13H2,1-4H3/b6-5?,9-8-/t14-,16+,19+,24+/m1/s1
InChIKeyVROTZSGTYRVFNL-SMYRHOMBSA-N
MW490.51 g/mol
LogP1.65
Rot. Bonds6

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

methyl 2-[[(4S,5R,6Z,9S,10S)-9,10-dihydroxy-4,5-dimethyl-2,8-dioxo-16-(2-oxopropoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-18-yl]oxy]acetate (PubChem CID 173470798) has the molecular formula C25H30O10 and a molecular weight of 490.51 g/mol. Its IUPAC name is methyl 2-[[(4S,5R,6Z,9S,10S)-9,10-dihydroxy-4,5-dimethyl-2,8-dioxo-16-(2-oxopropoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-18-yl]oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[(4S,5R,6Z,9S,10S)-9,10-dihydroxy-4,5-dimethyl-2,8-dioxo-16-(2-oxopropoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-18-yl]oxy]acetate
PubChem CID173470798
Molecular FormulaC25H30O10
Molecular Weight490.51 g/mol
Exact Mass490.18
IUPAC Namemethyl 2-[[(4S,5R,6Z,9S,10S)-9,10-dihydroxy-4,5-dimethyl-2,8-dioxo-16-(2-oxopropoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-18-yl]oxy]acetate
SMILESCOC(=O)COc1cc(OCC(C)=O)cc2c1C(=O)O[C@@H](C)[C@H](C)/C=C\C(=O)[C@@H](O)[C@@H](O)CC=C2
InChIInChI=1S/C25H30O10/c1-14-8-9-20(28)24(30)19(27)7-5-6-17-10-18(33-12-15(2)26)11-21(34-13-22(29)32-4)23(17)25(31)35-16(14)3/h5-6,8-11,14,16,19,24,27,30H,7,12-13H2,1-4H3/b6-5?,9-8-/t14-,16+,19+,24+/m1/s1
InChIKeyVROTZSGTYRVFNL-SMYRHOMBSA-N
XLogP1.65
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Related Compounds

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
(4S,5R,6Z,9S,10S,12E)-16-[2-(dimethylamino)ethoxy]-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 46888689
2-[[(5R,6Z,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]amino]oxyacetic acid
CID 143752264
(4S,5S,6Z,9S,10S,12E)-16-(2-azidoethoxy)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 58304852
(4S,5R,6Z,12E)-16-(difluoromethoxy)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 58750273
(6Z,12E)-9,10,18-trihydroxy-4,5,16-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 126636332
(5S,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5,16-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 58304385
(4R,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5,16-trimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 58305037
(4S,5R,6Z,10S,12E)-16-[(3,4-dichlorophenyl)methoxy]-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione;N-[2-[[(4S,5R,6Z,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]acetamide
CID 159957101
(6Z,12Z)-16-(ethylamino)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
CID 166815257
N-ethyl-N'-methyl-N-[2-[[(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-4,5-dimethyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-16-yl]oxy]ethyl]methanimidamide
CID 143015459
(4S,5R,6Z,9S,10S,12E)-17-chloro-16-(dimethylamino)-9,10,18-trihydroxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaene-2,8-dione
CID 59467176

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(4S,5R,6Z,9S,10S)-9,10-dihydroxy-4,5-dimethyl-2,8-dioxo-16-(2-oxopropoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-18-yl]oxy]acetate?
The IUPAC name of methyl 2-[[(4S,5R,6Z,9S,10S)-9,10-dihydroxy-4,5-dimethyl-2,8-dioxo-16-(2-oxopropoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-18-yl]oxy]acetate (CID 173470798) is methyl 2-[[(4S,5R,6Z,9S,10S)-9,10-dihydroxy-4,5-dimethyl-2,8-dioxo-16-(2-oxopropoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-18-yl]oxy]acetate.
What is the SMILES notation for methyl 2-[[(4S,5R,6Z,9S,10S)-9,10-dihydroxy-4,5-dimethyl-2,8-dioxo-16-(2-oxopropoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-18-yl]oxy]acetate?
The canonical SMILES for methyl 2-[[(4S,5R,6Z,9S,10S)-9,10-dihydroxy-4,5-dimethyl-2,8-dioxo-16-(2-oxopropoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-18-yl]oxy]acetate is COC(=O)COc1cc(OCC(C)=O)cc2c1C(=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-4,5-dimethyl-2,8-dioxo-16-(2-oxopropoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-18-yl]oxy]acetate?
The InChIKey is VROTZSGTYRVFNL-SMYRHOMBSA-N. The full InChI is InChI=1S/C25H30O10/c1-14-8-9-20(28)24(30)19(27)7-5-6-17-10-18(33-12-15(2)26)11-21(34-13-22(29)32-4)23(17)25(31)35-16(14)3/h5-6,8-11,14,16,19,24,27,30H,7,12-13H2,1-4H3/b6-5?,9-8-/t14-,16+,19+,24+/m1/s1.
What are the key properties of methyl 2-[[(4S,5R,6Z,9S,10S)-9,10-dihydroxy-4,5-dimethyl-2,8-dioxo-16-(2-oxopropoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-18-yl]oxy]acetate?
methyl 2-[[(4S,5R,6Z,9S,10S)-9,10-dihydroxy-4,5-dimethyl-2,8-dioxo-16-(2-oxopropoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-18-yl]oxy]acetate has a molecular weight of 490.51 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(4S,5R,6Z,9S,10S)-9,10-dihydroxy-4,5-dimethyl-2,8-dioxo-16-(2-oxopropoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-18-yl]oxy]acetate is sourced from PubChem (CID 173470798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).