(1S,9S,11R)-7-(3-hydroxybenzoyl)-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

C38H48O5 — CID 25243254

IUPAC(1S,9S,11R)-7-(3-hydroxybenzoyl)-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)c3cccc(O)c3)C1=O)C2=O
InChIInChI=1S/C38H48O5/c1-23(2)14-16-27(25(5)6)21-37-22-28(17-15-24(3)4)36(9,10)38(34(37)42)19-18-35(7,8)43-33(38)30(32(37)41)31(40)26-12-11-13-29(39)20-26/h11-15,18-20,27-28,39H,5,16-17,21-22H2,1-4,6-10H3/t27-,28+,37+,38-/m0/s1
InChIKeyQHEPVTQOFRHZAJ-SMDXAGPFSA-N
MW584.80 g/mol
LogP8.66
Rot. Bonds9

About (1S,9S,11R)-7-(3-hydroxybenzoyl)-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-(3-hydroxybenzoyl)-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 25243254) has the molecular formula C38H48O5 and a molecular weight of 584.80 g/mol. Its IUPAC name is (1S,9S,11R)-7-(3-hydroxybenzoyl)-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-(3-hydroxybenzoyl)-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 CID25243254
Molecular FormulaC38H48O5
Molecular Weight584.80 g/mol
Exact Mass584.35
IUPAC Name(1S,9S,11R)-7-(3-hydroxybenzoyl)-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)c3cccc(O)c3)C1=O)C2=O
InChIInChI=1S/C38H48O5/c1-23(2)14-16-27(25(5)6)21-37-22-28(17-15-24(3)4)36(9,10)38(34(37)42)19-18-35(7,8)43-33(38)30(32(37)41)31(40)26-12-11-13-29(39)20-26/h11-15,18-20,27-28,39H,5,16-17,21-22H2,1-4,6-10H3/t27-,28+,37+,38-/m0/s1
InChIKeyQHEPVTQOFRHZAJ-SMDXAGPFSA-N
XLogP8.66
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.80
LogP ≤ 58.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-hydroxybenzoyl)-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-(3-hydroxybenzoyl)-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 25243254) is (1S,9S,11R)-7-(3-hydroxybenzoyl)-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-(3-hydroxybenzoyl)-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-(3-hydroxybenzoyl)-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)c3cccc(O)c3)C1=O)C2=O.
What is the InChIKey of (1S,9S,11R)-7-(3-hydroxybenzoyl)-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 QHEPVTQOFRHZAJ-SMDXAGPFSA-N. The full InChI is InChI=1S/C38H48O5/c1-23(2)14-16-27(25(5)6)21-37-22-28(17-15-24(3)4)36(9,10)38(34(37)42)19-18-35(7,8)43-33(38)30(32(37)41)31(40)26-12-11-13-29(39)20-26/h11-15,18-20,27-28,39H,5,16-17,21-22H2,1-4,6-10H3/t27-,28+,37+,38-/m0/s1.
What are the key properties of (1S,9S,11R)-7-(3-hydroxybenzoyl)-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-(3-hydroxybenzoyl)-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 584.80 g/mol, XLogP of 8.66, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,11R)-7-(3-hydroxybenzoyl)-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 25243254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).