(1R,3S,4S,6R,10R,13R,15R)-13-ethyl-4,6,10,12-tetramethyl-2,16-dioxatetracyclo[13.2.1.01,3.010,15]octadec-11-ene-17,18-dione

C22H32O4 — CID 139584368

IUPAC(1R,3S,4S,6R,10R,13R,15R)-13-ethyl-4,6,10,12-tetramethyl-2,16-dioxatetracyclo[13.2.1.01,3.010,15]octadec-11-ene-17,18-dione
SMILESCC[C@@H]1C[C@@]23OC(=O)[C@]4(O[C@H]4[C@@H](C)C[C@H](C)CCC[C@]2(C)C=C1C)C3=O
InChIInChI=1S/C22H32O4/c1-6-16-12-21-18(23)22(19(24)26-21)17(25-22)14(3)10-13(2)8-7-9-20(21,5)11-15(16)4/h11,13-14,16-17H,6-10,12H2,1-5H3/t13-,14+,16-,17+,20-,21+,22-/m1/s1
InChIKeyRRVPBWBDQBVHHW-IZIWQKFHSA-N
MW360.49 g/mol
LogP4.22
Rot. Bonds1

About (1R,3S,4S,6R,10R,13R,15R)-13-ethyl-4,6,10,12-tetramethyl-2,16-dioxatetracyclo[13.2.1.01,3.010,15]octadec-11-ene-17,18-dione

(1R,3S,4S,6R,10R,13R,15R)-13-ethyl-4,6,10,12-tetramethyl-2,16-dioxatetracyclo[13.2.1.01,3.010,15]octadec-11-ene-17,18-dione (PubChem CID 139584368) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is (1R,3S,4S,6R,10R,13R,15R)-13-ethyl-4,6,10,12-tetramethyl-2,16-dioxatetracyclo[13.2.1.01,3.010,15]octadec-11-ene-17,18-dione.

Molecular Properties

Compound Name(1R,3S,4S,6R,10R,13R,15R)-13-ethyl-4,6,10,12-tetramethyl-2,16-dioxatetracyclo[13.2.1.01,3.010,15]octadec-11-ene-17,18-dione
PubChem CID139584368
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name(1R,3S,4S,6R,10R,13R,15R)-13-ethyl-4,6,10,12-tetramethyl-2,16-dioxatetracyclo[13.2.1.01,3.010,15]octadec-11-ene-17,18-dione
SMILESCC[C@@H]1C[C@@]23OC(=O)[C@]4(O[C@H]4[C@@H](C)C[C@H](C)CCC[C@]2(C)C=C1C)C3=O
InChIInChI=1S/C22H32O4/c1-6-16-12-21-18(23)22(19(24)26-21)17(25-22)14(3)10-13(2)8-7-9-20(21,5)11-15(16)4/h11,13-14,16-17H,6-10,12H2,1-5H3/t13-,14+,16-,17+,20-,21+,22-/m1/s1
InChIKeyRRVPBWBDQBVHHW-IZIWQKFHSA-N
XLogP4.22
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,3S,4S,6R,10R,13R,15R)-13-ethyl-4,6,10,12-tetramethyl-2,16-dioxatetracyclo[13.2.1.01,3.010,15]octadec-11-ene-17,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,6R,10R,13R,15R)-13-ethyl-4,6,10,12-tetramethyl-2,16-dioxatetracyclo[13.2.1.01,3.010,15]octadec-11-ene-17,18-dione?
The IUPAC name of (1R,3S,4S,6R,10R,13R,15R)-13-ethyl-4,6,10,12-tetramethyl-2,16-dioxatetracyclo[13.2.1.01,3.010,15]octadec-11-ene-17,18-dione (CID 139584368) is (1R,3S,4S,6R,10R,13R,15R)-13-ethyl-4,6,10,12-tetramethyl-2,16-dioxatetracyclo[13.2.1.01,3.010,15]octadec-11-ene-17,18-dione.
What is the SMILES notation for (1R,3S,4S,6R,10R,13R,15R)-13-ethyl-4,6,10,12-tetramethyl-2,16-dioxatetracyclo[13.2.1.01,3.010,15]octadec-11-ene-17,18-dione?
The canonical SMILES for (1R,3S,4S,6R,10R,13R,15R)-13-ethyl-4,6,10,12-tetramethyl-2,16-dioxatetracyclo[13.2.1.01,3.010,15]octadec-11-ene-17,18-dione is CC[C@@H]1C[C@@]23OC(=O)[C@]4(O[C@H]4[C@@H](C)C[C@H](C)CCC[C@]2(C)C=C1C)C3=O.
What is the InChIKey of (1R,3S,4S,6R,10R,13R,15R)-13-ethyl-4,6,10,12-tetramethyl-2,16-dioxatetracyclo[13.2.1.01,3.010,15]octadec-11-ene-17,18-dione?
The InChIKey is RRVPBWBDQBVHHW-IZIWQKFHSA-N. The full InChI is InChI=1S/C22H32O4/c1-6-16-12-21-18(23)22(19(24)26-21)17(25-22)14(3)10-13(2)8-7-9-20(21,5)11-15(16)4/h11,13-14,16-17H,6-10,12H2,1-5H3/t13-,14+,16-,17+,20-,21+,22-/m1/s1.
What are the key properties of (1R,3S,4S,6R,10R,13R,15R)-13-ethyl-4,6,10,12-tetramethyl-2,16-dioxatetracyclo[13.2.1.01,3.010,15]octadec-11-ene-17,18-dione?
(1R,3S,4S,6R,10R,13R,15R)-13-ethyl-4,6,10,12-tetramethyl-2,16-dioxatetracyclo[13.2.1.01,3.010,15]octadec-11-ene-17,18-dione has a molecular weight of 360.49 g/mol, XLogP of 4.22, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S,6R,10R,13R,15R)-13-ethyl-4,6,10,12-tetramethyl-2,16-dioxatetracyclo[13.2.1.01,3.010,15]octadec-11-ene-17,18-dione is sourced from PubChem (CID 139584368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).