[(9R,10R,11S)-11-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-3-yl] acetate

C24H28O8 — CID 57333724

IUPAC[(9R,10R,11S)-11-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-3-yl] acetate
SMILESCOc1cc2c(c(OC(C)=O)c1OC)-c1c(cc3c(c1OC)OCO3)[C@@H](O)[C@H](C)[C@H](C)C2
InChIInChI=1S/C24H28O8/c1-11-7-14-8-16(27-4)21(28-5)24(32-13(3)25)18(14)19-15(20(26)12(11)2)9-17-22(23(19)29-6)31-10-30-17/h8-9,11-12,20,26H,7,10H2,1-6H3/t11-,12-,20+/m1/s1
InChIKeyFMEQLOQKWWMQQN-HTGLOVNISA-N
MW444.48 g/mol
LogP3.90
Rot. Bonds4

About [(9R,10R,11S)-11-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-3-yl] acetate

[(9R,10R,11S)-11-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-3-yl] acetate (PubChem CID 57333724) has the molecular formula C24H28O8 and a molecular weight of 444.48 g/mol. Its IUPAC name is [(9R,10R,11S)-11-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-3-yl] acetate.

Molecular Properties

Compound Name[(9R,10R,11S)-11-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-3-yl] acetate
PubChem CID57333724
Molecular FormulaC24H28O8
Molecular Weight444.48 g/mol
Exact Mass444.18
IUPAC Name[(9R,10R,11S)-11-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-3-yl] acetate
SMILESCOc1cc2c(c(OC(C)=O)c1OC)-c1c(cc3c(c1OC)OCO3)[C@@H](O)[C@H](C)[C@H](C)C2
InChIInChI=1S/C24H28O8/c1-11-7-14-8-16(27-4)21(28-5)24(32-13(3)25)18(14)19-15(20(26)12(11)2)9-17-22(23(19)29-6)31-10-30-17/h8-9,11-12,20,26H,7,10H2,1-6H3/t11-,12-,20+/m1/s1
InChIKeyFMEQLOQKWWMQQN-HTGLOVNISA-N
XLogP3.90
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(9R,10R,11S)-11-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(9R,10R,11S)-11-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-3-yl] acetate?
The IUPAC name of [(9R,10R,11S)-11-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-3-yl] acetate (CID 57333724) is [(9R,10R,11S)-11-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-3-yl] acetate.
What is the SMILES notation for [(9R,10R,11S)-11-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-3-yl] acetate?
The canonical SMILES for [(9R,10R,11S)-11-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-3-yl] acetate is COc1cc2c(c(OC(C)=O)c1OC)-c1c(cc3c(c1OC)OCO3)[C@@H](O)[C@H](C)[C@H](C)C2.
What is the InChIKey of [(9R,10R,11S)-11-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-3-yl] acetate?
The InChIKey is FMEQLOQKWWMQQN-HTGLOVNISA-N. The full InChI is InChI=1S/C24H28O8/c1-11-7-14-8-16(27-4)21(28-5)24(32-13(3)25)18(14)19-15(20(26)12(11)2)9-17-22(23(19)29-6)31-10-30-17/h8-9,11-12,20,26H,7,10H2,1-6H3/t11-,12-,20+/m1/s1.
What are the key properties of [(9R,10R,11S)-11-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-3-yl] acetate?
[(9R,10R,11S)-11-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-3-yl] acetate has a molecular weight of 444.48 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(9R,10R,11S)-11-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-3-yl] acetate is sourced from PubChem (CID 57333724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).