(1R,3R,5S,18R)-3-(1-methoxyethenyl)-1,5,18-trimethyl-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12(19),14-diene-6,11,16-trione

C23H26O6 — CID 143618518

IUPAC(1R,3R,5S,18R)-3-(1-methoxyethenyl)-1,5,18-trimethyl-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12(19),14-diene-6,11,16-trione
SMILESC=C(OC)C1C[C@]2(C)C(=O)CCC2C2C(=O)c3occ4c3[C@@](C)(C12)[C@@H](C)OC4=O
InChIInChI=1S/C23H26O6/c1-10(27-5)12-8-22(3)14(6-7-15(22)24)16-17(12)23(4)11(2)29-21(26)13-9-28-20(18(13)23)19(16)25/h9,11-12,14,16-17H,1,6-8H2,2-5H3/t11-,12?,14?,16?,17?,22+,23-/m1/s1
InChIKeyZFBGVDKVKIKWDG-RUQRSCMSSA-N
MW398.46 g/mol
LogP3.69
Rot. Bonds2

About (1R,3R,5S,18R)-3-(1-methoxyethenyl)-1,5,18-trimethyl-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12(19),14-diene-6,11,16-trione

(1R,3R,5S,18R)-3-(1-methoxyethenyl)-1,5,18-trimethyl-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12(19),14-diene-6,11,16-trione (PubChem CID 143618518) has the molecular formula C23H26O6 and a molecular weight of 398.46 g/mol. Its IUPAC name is (1R,3R,5S,18R)-3-(1-methoxyethenyl)-1,5,18-trimethyl-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12(19),14-diene-6,11,16-trione.

Molecular Properties

Compound Name(1R,3R,5S,18R)-3-(1-methoxyethenyl)-1,5,18-trimethyl-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12(19),14-diene-6,11,16-trione
PubChem CID143618518
Molecular FormulaC23H26O6
Molecular Weight398.46 g/mol
Exact Mass398.17
IUPAC Name(1R,3R,5S,18R)-3-(1-methoxyethenyl)-1,5,18-trimethyl-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12(19),14-diene-6,11,16-trione
SMILESC=C(OC)C1C[C@]2(C)C(=O)CCC2C2C(=O)c3occ4c3[C@@](C)(C12)[C@@H](C)OC4=O
InChIInChI=1S/C23H26O6/c1-10(27-5)12-8-22(3)14(6-7-15(22)24)16-17(12)23(4)11(2)29-21(26)13-9-28-20(18(13)23)19(16)25/h9,11-12,14,16-17H,1,6-8H2,2-5H3/t11-,12?,14?,16?,17?,22+,23-/m1/s1
InChIKeyZFBGVDKVKIKWDG-RUQRSCMSSA-N
XLogP3.69
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze (1R,3R,5S,18R)-3-(1-methoxyethenyl)-1,5,18-trimethyl-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12(19),14-diene-6,11,16-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,5S,18R)-3-(1-methoxyethenyl)-1,5,18-trimethyl-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12(19),14-diene-6,11,16-trione?
The IUPAC name of (1R,3R,5S,18R)-3-(1-methoxyethenyl)-1,5,18-trimethyl-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12(19),14-diene-6,11,16-trione (CID 143618518) is (1R,3R,5S,18R)-3-(1-methoxyethenyl)-1,5,18-trimethyl-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12(19),14-diene-6,11,16-trione.
What is the SMILES notation for (1R,3R,5S,18R)-3-(1-methoxyethenyl)-1,5,18-trimethyl-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12(19),14-diene-6,11,16-trione?
The canonical SMILES for (1R,3R,5S,18R)-3-(1-methoxyethenyl)-1,5,18-trimethyl-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12(19),14-diene-6,11,16-trione is C=C(OC)C1C[C@]2(C)C(=O)CCC2C2C(=O)c3occ4c3[C@@](C)(C12)[C@@H](C)OC4=O.
What is the InChIKey of (1R,3R,5S,18R)-3-(1-methoxyethenyl)-1,5,18-trimethyl-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12(19),14-diene-6,11,16-trione?
The InChIKey is ZFBGVDKVKIKWDG-RUQRSCMSSA-N. The full InChI is InChI=1S/C23H26O6/c1-10(27-5)12-8-22(3)14(6-7-15(22)24)16-17(12)23(4)11(2)29-21(26)13-9-28-20(18(13)23)19(16)25/h9,11-12,14,16-17H,1,6-8H2,2-5H3/t11-,12?,14?,16?,17?,22+,23-/m1/s1.
What are the key properties of (1R,3R,5S,18R)-3-(1-methoxyethenyl)-1,5,18-trimethyl-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12(19),14-diene-6,11,16-trione?
(1R,3R,5S,18R)-3-(1-methoxyethenyl)-1,5,18-trimethyl-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12(19),14-diene-6,11,16-trione has a molecular weight of 398.46 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,5S,18R)-3-(1-methoxyethenyl)-1,5,18-trimethyl-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12(19),14-diene-6,11,16-trione is sourced from PubChem (CID 143618518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).