(1S,3S,9R,11R)-7-benzoyl-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione

C38H50O4 — CID 25243255

IUPAC(1S,3S,9R,11R)-7-benzoyl-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione
SMILESCC(C)=CC[C@H]1C[C@@]23C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)C(C(=O)c4ccccc4)=C2OC1(C)C)C3=O
InChIInChI=1S/C38H50O4/c1-24(2)16-18-28-22-37-23-29(19-17-25(3)4)36(9,10)42-33(37)30(31(39)27-14-12-11-13-15-27)32(40)38(34(37)41,35(28,7)8)21-20-26(5)6/h11-17,20,28-29H,18-19,21-23H2,1-10H3/t28-,29+,37+,38+/m1/s1
InChIKeyMRATVVGQUZRDNO-DORJWPPLSA-N
MW570.81 g/mol
LogP9.18
Rot. Bonds8

About (1S,3S,9R,11R)-7-benzoyl-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione

(1S,3S,9R,11R)-7-benzoyl-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione (PubChem CID 25243255) has the molecular formula C38H50O4 and a molecular weight of 570.81 g/mol. Its IUPAC name is (1S,3S,9R,11R)-7-benzoyl-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione.

Molecular Properties

Compound Name(1S,3S,9R,11R)-7-benzoyl-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione
PubChem CID25243255
Molecular FormulaC38H50O4
Molecular Weight570.81 g/mol
Exact Mass570.37
IUPAC Name(1S,3S,9R,11R)-7-benzoyl-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione
SMILESCC(C)=CC[C@H]1C[C@@]23C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)C(C(=O)c4ccccc4)=C2OC1(C)C)C3=O
InChIInChI=1S/C38H50O4/c1-24(2)16-18-28-22-37-23-29(19-17-25(3)4)36(9,10)42-33(37)30(31(39)27-14-12-11-13-15-27)32(40)38(34(37)41,35(28,7)8)21-20-26(5)6/h11-17,20,28-29H,18-19,21-23H2,1-10H3/t28-,29+,37+,38+/m1/s1
InChIKeyMRATVVGQUZRDNO-DORJWPPLSA-N
XLogP9.18
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.81
LogP ≤ 59.18
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': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (1S,3S,9R,11R)-7-benzoyl-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,9R,11R)-7-benzoyl-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione?
The IUPAC name of (1S,3S,9R,11R)-7-benzoyl-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione (CID 25243255) is (1S,3S,9R,11R)-7-benzoyl-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione.
What is the SMILES notation for (1S,3S,9R,11R)-7-benzoyl-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione?
The canonical SMILES for (1S,3S,9R,11R)-7-benzoyl-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione is CC(C)=CC[C@H]1C[C@@]23C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)C(C(=O)c4ccccc4)=C2OC1(C)C)C3=O.
What is the InChIKey of (1S,3S,9R,11R)-7-benzoyl-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione?
The InChIKey is MRATVVGQUZRDNO-DORJWPPLSA-N. The full InChI is InChI=1S/C38H50O4/c1-24(2)16-18-28-22-37-23-29(19-17-25(3)4)36(9,10)42-33(37)30(31(39)27-14-12-11-13-15-27)32(40)38(34(37)41,35(28,7)8)21-20-26(5)6/h11-17,20,28-29H,18-19,21-23H2,1-10H3/t28-,29+,37+,38+/m1/s1.
What are the key properties of (1S,3S,9R,11R)-7-benzoyl-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione?
(1S,3S,9R,11R)-7-benzoyl-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione has a molecular weight of 570.81 g/mol, XLogP of 9.18, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,9R,11R)-7-benzoyl-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione is sourced from PubChem (CID 25243255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).