(1S,9S,11R)-7-benzoyl-4,4,12,12-tetramethyl-11-(3-methylbut-2-enyl)-9-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-5-oxatricyclo[7.3.1.01,6]trideca-2,6-diene-8,13-dione

C38H48O4 — CID 25243329

IUPAC(1S,9S,11R)-7-benzoyl-4,4,12,12-tetramethyl-11-(3-methylbut-2-enyl)-9-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-5-oxatricyclo[7.3.1.01,6]trideca-2,6-diene-8,13-dione
SMILESC=C(C)[C@@H](CC=C(C)C)C[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@]3(C=CC(C)(C)OC3=C(C(=O)c3ccccc3)C1=O)C2=O
InChIInChI=1S/C38H48O4/c1-24(2)16-18-28(26(5)6)22-37-23-29(19-17-25(3)4)36(9,10)38(34(37)41)21-20-35(7,8)42-33(38)30(32(37)40)31(39)27-14-12-11-13-15-27/h11-17,20-21,28-29H,5,18-19,22-23H2,1-4,6-10H3/t28-,29+,37+,38-/m0/s1
InChIKeyMBFYFWIEWICZQJ-JJBABQCSSA-N
MW568.80 g/mol
LogP8.95
Rot. Bonds9

About (1S,9S,11R)-7-benzoyl-4,4,12,12-tetramethyl-11-(3-methylbut-2-enyl)-9-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-5-oxatricyclo[7.3.1.01,6]trideca-2,6-diene-8,13-dione

(1S,9S,11R)-7-benzoyl-4,4,12,12-tetramethyl-11-(3-methylbut-2-enyl)-9-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-5-oxatricyclo[7.3.1.01,6]trideca-2,6-diene-8,13-dione (PubChem CID 25243329) has the molecular formula C38H48O4 and a molecular weight of 568.80 g/mol. Its IUPAC name is (1S,9S,11R)-7-benzoyl-4,4,12,12-tetramethyl-11-(3-methylbut-2-enyl)-9-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-5-oxatricyclo[7.3.1.01,6]trideca-2,6-diene-8,13-dione.

Molecular Properties

Compound Name(1S,9S,11R)-7-benzoyl-4,4,12,12-tetramethyl-11-(3-methylbut-2-enyl)-9-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-5-oxatricyclo[7.3.1.01,6]trideca-2,6-diene-8,13-dione
PubChem CID25243329
Molecular FormulaC38H48O4
Molecular Weight568.80 g/mol
Exact Mass568.36
IUPAC Name(1S,9S,11R)-7-benzoyl-4,4,12,12-tetramethyl-11-(3-methylbut-2-enyl)-9-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-5-oxatricyclo[7.3.1.01,6]trideca-2,6-diene-8,13-dione
SMILESC=C(C)[C@@H](CC=C(C)C)C[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@]3(C=CC(C)(C)OC3=C(C(=O)c3ccccc3)C1=O)C2=O
InChIInChI=1S/C38H48O4/c1-24(2)16-18-28(26(5)6)22-37-23-29(19-17-25(3)4)36(9,10)38(34(37)41)21-20-35(7,8)42-33(38)30(32(37)40)31(39)27-14-12-11-13-15-27/h11-17,20-21,28-29H,5,18-19,22-23H2,1-4,6-10H3/t28-,29+,37+,38-/m0/s1
InChIKeyMBFYFWIEWICZQJ-JJBABQCSSA-N
XLogP8.95
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.80
LogP ≤ 58.95
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'}

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Frequently Asked Questions

What is the IUPAC name of (1S,9S,11R)-7-benzoyl-4,4,12,12-tetramethyl-11-(3-methylbut-2-enyl)-9-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-5-oxatricyclo[7.3.1.01,6]trideca-2,6-diene-8,13-dione?
The IUPAC name of (1S,9S,11R)-7-benzoyl-4,4,12,12-tetramethyl-11-(3-methylbut-2-enyl)-9-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-5-oxatricyclo[7.3.1.01,6]trideca-2,6-diene-8,13-dione (CID 25243329) is (1S,9S,11R)-7-benzoyl-4,4,12,12-tetramethyl-11-(3-methylbut-2-enyl)-9-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-5-oxatricyclo[7.3.1.01,6]trideca-2,6-diene-8,13-dione.
What is the SMILES notation for (1S,9S,11R)-7-benzoyl-4,4,12,12-tetramethyl-11-(3-methylbut-2-enyl)-9-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-5-oxatricyclo[7.3.1.01,6]trideca-2,6-diene-8,13-dione?
The canonical SMILES for (1S,9S,11R)-7-benzoyl-4,4,12,12-tetramethyl-11-(3-methylbut-2-enyl)-9-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-5-oxatricyclo[7.3.1.01,6]trideca-2,6-diene-8,13-dione is C=C(C)[C@@H](CC=C(C)C)C[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@]3(C=CC(C)(C)OC3=C(C(=O)c3ccccc3)C1=O)C2=O.
What is the InChIKey of (1S,9S,11R)-7-benzoyl-4,4,12,12-tetramethyl-11-(3-methylbut-2-enyl)-9-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-5-oxatricyclo[7.3.1.01,6]trideca-2,6-diene-8,13-dione?
The InChIKey is MBFYFWIEWICZQJ-JJBABQCSSA-N. The full InChI is InChI=1S/C38H48O4/c1-24(2)16-18-28(26(5)6)22-37-23-29(19-17-25(3)4)36(9,10)38(34(37)41)21-20-35(7,8)42-33(38)30(32(37)40)31(39)27-14-12-11-13-15-27/h11-17,20-21,28-29H,5,18-19,22-23H2,1-4,6-10H3/t28-,29+,37+,38-/m0/s1.
What are the key properties of (1S,9S,11R)-7-benzoyl-4,4,12,12-tetramethyl-11-(3-methylbut-2-enyl)-9-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-5-oxatricyclo[7.3.1.01,6]trideca-2,6-diene-8,13-dione?
(1S,9S,11R)-7-benzoyl-4,4,12,12-tetramethyl-11-(3-methylbut-2-enyl)-9-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-5-oxatricyclo[7.3.1.01,6]trideca-2,6-diene-8,13-dione has a molecular weight of 568.80 g/mol, XLogP of 8.95, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,11R)-7-benzoyl-4,4,12,12-tetramethyl-11-(3-methylbut-2-enyl)-9-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-5-oxatricyclo[7.3.1.01,6]trideca-2,6-diene-8,13-dione is sourced from PubChem (CID 25243329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).