[(1S,3S,5R,9S,18R)-18-(methoxymethyl)-1,5-dimethyl-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

C23H24O8 — CID 6604048

IUPAC[(1S,3S,5R,9S,18R)-18-(methoxymethyl)-1,5-dimethyl-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)c2coc3c2[C@]1(C)C1=C(C3=O)[C@H]2CCC(=O)[C@]2(C)C[C@@H]1OC(C)=O
InChIInChI=1S/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3/t12-,13+,15+,22-,23-/m1/s1
InChIKeyQDLHCMPXEPAAMD-MOGFHJEASA-N
MW428.44 g/mol
LogP2.54
Rot. Bonds3

About [(1S,3S,5R,9S,18R)-18-(methoxymethyl)-1,5-dimethyl-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

[(1S,3S,5R,9S,18R)-18-(methoxymethyl)-1,5-dimethyl-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 6604048) has the molecular formula C23H24O8 and a molecular weight of 428.44 g/mol. Its IUPAC name is [(1S,3S,5R,9S,18R)-18-(methoxymethyl)-1,5-dimethyl-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[(1S,3S,5R,9S,18R)-18-(methoxymethyl)-1,5-dimethyl-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 CID6604048
Molecular FormulaC23H24O8
Molecular Weight428.44 g/mol
Exact Mass428.15
IUPAC Name[(1S,3S,5R,9S,18R)-18-(methoxymethyl)-1,5-dimethyl-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)c2coc3c2[C@]1(C)C1=C(C3=O)[C@H]2CCC(=O)[C@]2(C)C[C@@H]1OC(C)=O
InChIInChI=1S/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3/t12-,13+,15+,22-,23-/m1/s1
InChIKeyQDLHCMPXEPAAMD-MOGFHJEASA-N
XLogP2.54
TPSA109.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(1S,3S,5R,9S,18R)-18-(methoxymethyl)-1,5-dimethyl-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 [(1S,3S,5R,9S,18R)-18-(methoxymethyl)-1,5-dimethyl-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 [(1S,3S,5R,9S,18R)-18-(methoxymethyl)-1,5-dimethyl-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 6604048) is [(1S,3S,5R,9S,18R)-18-(methoxymethyl)-1,5-dimethyl-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 [(1S,3S,5R,9S,18R)-18-(methoxymethyl)-1,5-dimethyl-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 [(1S,3S,5R,9S,18R)-18-(methoxymethyl)-1,5-dimethyl-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)c2coc3c2[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 [(1S,3S,5R,9S,18R)-18-(methoxymethyl)-1,5-dimethyl-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 QDLHCMPXEPAAMD-MOGFHJEASA-N. The full InChI is InChI=1S/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3/t12-,13+,15+,22-,23-/m1/s1.
What are the key properties of [(1S,3S,5R,9S,18R)-18-(methoxymethyl)-1,5-dimethyl-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?
[(1S,3S,5R,9S,18R)-18-(methoxymethyl)-1,5-dimethyl-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 428.44 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,5R,9S,18R)-18-(methoxymethyl)-1,5-dimethyl-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 6604048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).