[(1R,3R,5S,9R,18S)-18-(methoxymethyl)-1,5,9-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 59305553

IUPAC[(1R,3R,5S,9R,18S)-18-(methoxymethyl)-1,5,9-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)c2coc3c2[C@@]1(C)C1=C(C3=O)[C@]2(C)CCC(=O)[C@@]2(C)C[C@H]1OC(C)=O
InChIInChI=1S/C24H26O8/c1-11(25)31-13-8-23(3)14(26)6-7-22(23,2)18-17(13)24(4)15(10-29-5)32-21(28)12-9-30-20(16(12)24)19(18)27/h9,13,15H,6-8,10H2,1-5H3/t13-,15-,22+,23-,24+/m1/s1
InChIKeyOVQDINKVFSVCQK-PIPGNRPTSA-N
MW442.46 g/mol
LogP2.93
Rot. Bonds3

About [(1R,3R,5S,9R,18S)-18-(methoxymethyl)-1,5,9-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)-1,5,9-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 59305553) 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)-1,5,9-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)-1,5,9-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 CID59305553
Molecular FormulaC24H26O8
Molecular Weight442.46 g/mol
Exact Mass442.16
IUPAC Name[(1R,3R,5S,9R,18S)-18-(methoxymethyl)-1,5,9-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)c2coc3c2[C@@]1(C)C1=C(C3=O)[C@]2(C)CCC(=O)[C@@]2(C)C[C@H]1OC(C)=O
InChIInChI=1S/C24H26O8/c1-11(25)31-13-8-23(3)14(26)6-7-22(23,2)18-17(13)24(4)15(10-29-5)32-21(28)12-9-30-20(16(12)24)19(18)27/h9,13,15H,6-8,10H2,1-5H3/t13-,15-,22+,23-,24+/m1/s1
InChIKeyOVQDINKVFSVCQK-PIPGNRPTSA-N
XLogP2.93
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 ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(1R,3R,5S,9R,18S)-18-(methoxymethyl)-1,5,9-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)-1,5,9-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)-1,5,9-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 59305553) is [(1R,3R,5S,9R,18S)-18-(methoxymethyl)-1,5,9-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)-1,5,9-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)-1,5,9-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)c2coc3c2[C@@]1(C)C1=C(C3=O)[C@]2(C)CCC(=O)[C@@]2(C)C[C@H]1OC(C)=O.
What is the InChIKey of [(1R,3R,5S,9R,18S)-18-(methoxymethyl)-1,5,9-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 OVQDINKVFSVCQK-PIPGNRPTSA-N. The full InChI is InChI=1S/C24H26O8/c1-11(25)31-13-8-23(3)14(26)6-7-22(23,2)18-17(13)24(4)15(10-29-5)32-21(28)12-9-30-20(16(12)24)19(18)27/h9,13,15H,6-8,10H2,1-5H3/t13-,15-,22+,23-,24+/m1/s1.
What are the key properties of [(1R,3R,5S,9R,18S)-18-(methoxymethyl)-1,5,9-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)-1,5,9-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 2.93, 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)-1,5,9-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 59305553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).