[(1R,3R,5S,9R,18S)-18-(methoxymethyl)-1,5,14-trimethyl-6,11,16-trioxo-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-trien-3-yl] acetate

C24H26O8 — CID 10527171

IUPAC[(1R,3R,5S,9R,18S)-18-(methoxymethyl)-1,5,14-trimethyl-6,11,16-trioxo-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-trien-3-yl] acetate
SMILESCOC[C@H]1OC(=O)c2c(C)oc3c2[C@@]1(C)C1=C(C3=O)[C@@H]2CCC(=O)[C@@]2(C)C[C@H]1OC(C)=O
InChIInChI=1S/C24H26O8/c1-10-16-19-21(30-10)20(27)17-12-6-7-14(26)23(12,3)8-13(31-11(2)25)18(17)24(19,4)15(9-29-5)32-22(16)28/h12-13,15H,6-9H2,1-5H3/t12-,13+,15+,23-,24+/m0/s1
InChIKeyABRBALHEWWBJFJ-STKUUJIWSA-N
MW442.46 g/mol
LogP2.84
Rot. Bonds3

About [(1R,3R,5S,9R,18S)-18-(methoxymethyl)-1,5,14-trimethyl-6,11,16-trioxo-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-trien-3-yl] acetate

[(1R,3R,5S,9R,18S)-18-(methoxymethyl)-1,5,14-trimethyl-6,11,16-trioxo-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-trien-3-yl] acetate (PubChem CID 10527171) has the molecular formula C24H26O8 and a molecular weight of 442.46 g/mol. Its IUPAC name is [(1R,3R,5S,9R,18S)-18-(methoxymethyl)-1,5,14-trimethyl-6,11,16-trioxo-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-trien-3-yl] acetate.

Molecular Properties

Compound Name[(1R,3R,5S,9R,18S)-18-(methoxymethyl)-1,5,14-trimethyl-6,11,16-trioxo-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-trien-3-yl] acetate
PubChem CID10527171
Molecular FormulaC24H26O8
Molecular Weight442.46 g/mol
Exact Mass442.16
IUPAC Name[(1R,3R,5S,9R,18S)-18-(methoxymethyl)-1,5,14-trimethyl-6,11,16-trioxo-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-trien-3-yl] acetate
SMILESCOC[C@H]1OC(=O)c2c(C)oc3c2[C@@]1(C)C1=C(C3=O)[C@@H]2CCC(=O)[C@@]2(C)C[C@H]1OC(C)=O
InChIInChI=1S/C24H26O8/c1-10-16-19-21(30-10)20(27)17-12-6-7-14(26)23(12,3)8-13(31-11(2)25)18(17)24(19,4)15(9-29-5)32-22(16)28/h12-13,15H,6-9H2,1-5H3/t12-,13+,15+,23-,24+/m0/s1
InChIKeyABRBALHEWWBJFJ-STKUUJIWSA-N
XLogP2.84
TPSA109.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(1R,3R,5S,9R,18S)-18-(methoxymethyl)-1,5,14-trimethyl-6,11,16-trioxo-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-trien-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R,5S,9R,18S)-18-(methoxymethyl)-1,5,14-trimethyl-6,11,16-trioxo-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-trien-3-yl] acetate?
The IUPAC name of [(1R,3R,5S,9R,18S)-18-(methoxymethyl)-1,5,14-trimethyl-6,11,16-trioxo-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-trien-3-yl] acetate (CID 10527171) is [(1R,3R,5S,9R,18S)-18-(methoxymethyl)-1,5,14-trimethyl-6,11,16-trioxo-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-trien-3-yl] acetate.
What is the SMILES notation for [(1R,3R,5S,9R,18S)-18-(methoxymethyl)-1,5,14-trimethyl-6,11,16-trioxo-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-trien-3-yl] acetate?
The canonical SMILES for [(1R,3R,5S,9R,18S)-18-(methoxymethyl)-1,5,14-trimethyl-6,11,16-trioxo-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-trien-3-yl] acetate is COC[C@H]1OC(=O)c2c(C)oc3c2[C@@]1(C)C1=C(C3=O)[C@@H]2CCC(=O)[C@@]2(C)C[C@H]1OC(C)=O.
What is the InChIKey of [(1R,3R,5S,9R,18S)-18-(methoxymethyl)-1,5,14-trimethyl-6,11,16-trioxo-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-trien-3-yl] acetate?
The InChIKey is ABRBALHEWWBJFJ-STKUUJIWSA-N. The full InChI is InChI=1S/C24H26O8/c1-10-16-19-21(30-10)20(27)17-12-6-7-14(26)23(12,3)8-13(31-11(2)25)18(17)24(19,4)15(9-29-5)32-22(16)28/h12-13,15H,6-9H2,1-5H3/t12-,13+,15+,23-,24+/m0/s1.
What are the key properties of [(1R,3R,5S,9R,18S)-18-(methoxymethyl)-1,5,14-trimethyl-6,11,16-trioxo-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-trien-3-yl] acetate?
[(1R,3R,5S,9R,18S)-18-(methoxymethyl)-1,5,14-trimethyl-6,11,16-trioxo-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-trien-3-yl] acetate has a molecular weight of 442.46 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,5S,9R,18S)-18-(methoxymethyl)-1,5,14-trimethyl-6,11,16-trioxo-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-trien-3-yl] acetate is sourced from PubChem (CID 10527171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).