(4R,9S,10R,11S,12R)-9-[(E)-but-2-en-2-yl]-1,4,6,10,11-pentamethyl-2,8-dioxatetracyclo[8.2.1.04,12.07,11]tridec-5-en-13-one

C20H28O3 — CID 135028415

IUPAC(4R,9S,10R,11S,12R)-9-[(E)-but-2-en-2-yl]-1,4,6,10,11-pentamethyl-2,8-dioxatetracyclo[8.2.1.04,12.07,11]tridec-5-en-13-one
SMILESC/C=C(\C)[C@@H]1OC2C(C)=C[C@@]3(C)COC4(C)C(=O)[C@]1(C)[C@]2(C)[C@H]43
InChIInChI=1S/C20H28O3/c1-8-11(2)13-19(6)16(21)20(7)15-17(4,10-22-20)9-12(3)14(23-13)18(15,19)5/h8-9,13-15H,10H2,1-7H3/b11-8+/t13-,14?,15+,17-,18-,19+,20?/m0/s1
InChIKeyZWYVVFPRAZRJML-KWWIGPBYSA-N
MW316.44 g/mol
LogP3.69
Rot. Bonds1

About (4R,9S,10R,11S,12R)-9-[(E)-but-2-en-2-yl]-1,4,6,10,11-pentamethyl-2,8-dioxatetracyclo[8.2.1.04,12.07,11]tridec-5-en-13-one

(4R,9S,10R,11S,12R)-9-[(E)-but-2-en-2-yl]-1,4,6,10,11-pentamethyl-2,8-dioxatetracyclo[8.2.1.04,12.07,11]tridec-5-en-13-one (PubChem CID 135028415) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (4R,9S,10R,11S,12R)-9-[(E)-but-2-en-2-yl]-1,4,6,10,11-pentamethyl-2,8-dioxatetracyclo[8.2.1.04,12.07,11]tridec-5-en-13-one.

Molecular Properties

Compound Name(4R,9S,10R,11S,12R)-9-[(E)-but-2-en-2-yl]-1,4,6,10,11-pentamethyl-2,8-dioxatetracyclo[8.2.1.04,12.07,11]tridec-5-en-13-one
PubChem CID135028415
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(4R,9S,10R,11S,12R)-9-[(E)-but-2-en-2-yl]-1,4,6,10,11-pentamethyl-2,8-dioxatetracyclo[8.2.1.04,12.07,11]tridec-5-en-13-one
SMILESC/C=C(\C)[C@@H]1OC2C(C)=C[C@@]3(C)COC4(C)C(=O)[C@]1(C)[C@]2(C)[C@H]43
InChIInChI=1S/C20H28O3/c1-8-11(2)13-19(6)16(21)20(7)15-17(4,10-22-20)9-12(3)14(23-13)18(15,19)5/h8-9,13-15H,10H2,1-7H3/b11-8+/t13-,14?,15+,17-,18-,19+,20?/m0/s1
InChIKeyZWYVVFPRAZRJML-KWWIGPBYSA-N
XLogP3.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4R,9S,10R,11S,12R)-9-[(E)-but-2-en-2-yl]-1,4,6,10,11-pentamethyl-2,8-dioxatetracyclo[8.2.1.04,12.07,11]tridec-5-en-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,9S,10R,11S,12R)-9-[(E)-but-2-en-2-yl]-1,4,6,10,11-pentamethyl-2,8-dioxatetracyclo[8.2.1.04,12.07,11]tridec-5-en-13-one?
The IUPAC name of (4R,9S,10R,11S,12R)-9-[(E)-but-2-en-2-yl]-1,4,6,10,11-pentamethyl-2,8-dioxatetracyclo[8.2.1.04,12.07,11]tridec-5-en-13-one (CID 135028415) is (4R,9S,10R,11S,12R)-9-[(E)-but-2-en-2-yl]-1,4,6,10,11-pentamethyl-2,8-dioxatetracyclo[8.2.1.04,12.07,11]tridec-5-en-13-one.
What is the SMILES notation for (4R,9S,10R,11S,12R)-9-[(E)-but-2-en-2-yl]-1,4,6,10,11-pentamethyl-2,8-dioxatetracyclo[8.2.1.04,12.07,11]tridec-5-en-13-one?
The canonical SMILES for (4R,9S,10R,11S,12R)-9-[(E)-but-2-en-2-yl]-1,4,6,10,11-pentamethyl-2,8-dioxatetracyclo[8.2.1.04,12.07,11]tridec-5-en-13-one is C/C=C(\C)[C@@H]1OC2C(C)=C[C@@]3(C)COC4(C)C(=O)[C@]1(C)[C@]2(C)[C@H]43.
What is the InChIKey of (4R,9S,10R,11S,12R)-9-[(E)-but-2-en-2-yl]-1,4,6,10,11-pentamethyl-2,8-dioxatetracyclo[8.2.1.04,12.07,11]tridec-5-en-13-one?
The InChIKey is ZWYVVFPRAZRJML-KWWIGPBYSA-N. The full InChI is InChI=1S/C20H28O3/c1-8-11(2)13-19(6)16(21)20(7)15-17(4,10-22-20)9-12(3)14(23-13)18(15,19)5/h8-9,13-15H,10H2,1-7H3/b11-8+/t13-,14?,15+,17-,18-,19+,20?/m0/s1.
What are the key properties of (4R,9S,10R,11S,12R)-9-[(E)-but-2-en-2-yl]-1,4,6,10,11-pentamethyl-2,8-dioxatetracyclo[8.2.1.04,12.07,11]tridec-5-en-13-one?
(4R,9S,10R,11S,12R)-9-[(E)-but-2-en-2-yl]-1,4,6,10,11-pentamethyl-2,8-dioxatetracyclo[8.2.1.04,12.07,11]tridec-5-en-13-one has a molecular weight of 316.44 g/mol, XLogP of 3.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,9S,10R,11S,12R)-9-[(E)-but-2-en-2-yl]-1,4,6,10,11-pentamethyl-2,8-dioxatetracyclo[8.2.1.04,12.07,11]tridec-5-en-13-one is sourced from PubChem (CID 135028415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).