(1R,3R,5S,9R,18R)-18-ethyl-1,3,5-trimethyl-6-methylidene-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-triene-11,16-dione

C23H26O4 — CID 58491703

IUPAC(1R,3R,5S,9R,18R)-18-ethyl-1,3,5-trimethyl-6-methylidene-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-triene-11,16-dione
SMILESC=C1CC[C@H]2C3=C([C@H](C)C[C@]12C)[C@]1(C)c2c(coc2C3=O)C(=O)O[C@@H]1CC
InChIInChI=1S/C23H26O4/c1-6-15-23(5)17-11(2)9-22(4)12(3)7-8-14(22)16(17)19(24)20-18(23)13(10-26-20)21(25)27-15/h10-11,14-15H,3,6-9H2,1-2,4-5H3/t11-,14+,15-,22-,23-/m1/s1
InChIKeyBMCBEBHOSUMNTH-LKPAGWSPSA-N
MW366.46 g/mol
LogP4.99
Rot. Bonds1

About (1R,3R,5S,9R,18R)-18-ethyl-1,3,5-trimethyl-6-methylidene-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-triene-11,16-dione

(1R,3R,5S,9R,18R)-18-ethyl-1,3,5-trimethyl-6-methylidene-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-triene-11,16-dione (PubChem CID 58491703) has the molecular formula C23H26O4 and a molecular weight of 366.46 g/mol. Its IUPAC name is (1R,3R,5S,9R,18R)-18-ethyl-1,3,5-trimethyl-6-methylidene-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-triene-11,16-dione.

Molecular Properties

Compound Name(1R,3R,5S,9R,18R)-18-ethyl-1,3,5-trimethyl-6-methylidene-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-triene-11,16-dione
PubChem CID58491703
Molecular FormulaC23H26O4
Molecular Weight366.46 g/mol
Exact Mass366.18
IUPAC Name(1R,3R,5S,9R,18R)-18-ethyl-1,3,5-trimethyl-6-methylidene-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-triene-11,16-dione
SMILESC=C1CC[C@H]2C3=C([C@H](C)C[C@]12C)[C@]1(C)c2c(coc2C3=O)C(=O)O[C@@H]1CC
InChIInChI=1S/C23H26O4/c1-6-15-23(5)17-11(2)9-22(4)12(3)7-8-14(22)16(17)19(24)20-18(23)13(10-26-20)21(25)27-15/h10-11,14-15H,3,6-9H2,1-2,4-5H3/t11-,14+,15-,22-,23-/m1/s1
InChIKeyBMCBEBHOSUMNTH-LKPAGWSPSA-N
XLogP4.99
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,3R,5S,9R,18R)-18-ethyl-1,3,5-trimethyl-6-methylidene-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-triene-11,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,5S,9R,18R)-18-ethyl-1,3,5-trimethyl-6-methylidene-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-triene-11,16-dione?
The IUPAC name of (1R,3R,5S,9R,18R)-18-ethyl-1,3,5-trimethyl-6-methylidene-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-triene-11,16-dione (CID 58491703) is (1R,3R,5S,9R,18R)-18-ethyl-1,3,5-trimethyl-6-methylidene-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-triene-11,16-dione.
What is the SMILES notation for (1R,3R,5S,9R,18R)-18-ethyl-1,3,5-trimethyl-6-methylidene-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-triene-11,16-dione?
The canonical SMILES for (1R,3R,5S,9R,18R)-18-ethyl-1,3,5-trimethyl-6-methylidene-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-triene-11,16-dione is C=C1CC[C@H]2C3=C([C@H](C)C[C@]12C)[C@]1(C)c2c(coc2C3=O)C(=O)O[C@@H]1CC.
What is the InChIKey of (1R,3R,5S,9R,18R)-18-ethyl-1,3,5-trimethyl-6-methylidene-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-triene-11,16-dione?
The InChIKey is BMCBEBHOSUMNTH-LKPAGWSPSA-N. The full InChI is InChI=1S/C23H26O4/c1-6-15-23(5)17-11(2)9-22(4)12(3)7-8-14(22)16(17)19(24)20-18(23)13(10-26-20)21(25)27-15/h10-11,14-15H,3,6-9H2,1-2,4-5H3/t11-,14+,15-,22-,23-/m1/s1.
What are the key properties of (1R,3R,5S,9R,18R)-18-ethyl-1,3,5-trimethyl-6-methylidene-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-triene-11,16-dione?
(1R,3R,5S,9R,18R)-18-ethyl-1,3,5-trimethyl-6-methylidene-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-triene-11,16-dione has a molecular weight of 366.46 g/mol, XLogP of 4.99, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,5S,9R,18R)-18-ethyl-1,3,5-trimethyl-6-methylidene-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-triene-11,16-dione is sourced from PubChem (CID 58491703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).