(1S,9R,10S,11R)-1,4,4,10-tetramethyl-9-[(2S)-2-methylbutanoyl]-11-(3-methylbut-2-enyl)-10-[(Z)-3-methylpent-2-enyl]-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione

C32H46O4 — CID 163093584

IUPAC(1S,9R,10S,11R)-1,4,4,10-tetramethyl-9-[(2S)-2-methylbutanoyl]-11-(3-methylbut-2-enyl)-10-[(Z)-3-methylpent-2-enyl]-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione
SMILESCC/C(C)=C\C[C@@]1(C)[C@H](CC=C(C)C)C[C@]2(C)C(=O)[C@@]1(C(=O)[C@@H](C)CC)C(=O)C1=C2OC(C)(C)C=C1
InChIInChI=1S/C32H46O4/c1-11-21(5)15-18-31(10)23(14-13-20(3)4)19-30(9)27-24(16-17-29(7,8)36-27)26(34)32(31,28(30)35)25(33)22(6)12-2/h13,15-17,22-23H,11-12,14,18-19H2,1-10H3/b21-15-/t22-,23+,30-,31-,32+/m0/s1
InChIKeyKWKZJCILHTXAQD-ZEFSTNIFSA-N
MW494.72 g/mol
LogP7.49
Rot. Bonds8

About (1S,9R,10S,11R)-1,4,4,10-tetramethyl-9-[(2S)-2-methylbutanoyl]-11-(3-methylbut-2-enyl)-10-[(Z)-3-methylpent-2-enyl]-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione

(1S,9R,10S,11R)-1,4,4,10-tetramethyl-9-[(2S)-2-methylbutanoyl]-11-(3-methylbut-2-enyl)-10-[(Z)-3-methylpent-2-enyl]-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione (PubChem CID 163093584) has the molecular formula C32H46O4 and a molecular weight of 494.72 g/mol. Its IUPAC name is (1S,9R,10S,11R)-1,4,4,10-tetramethyl-9-[(2S)-2-methylbutanoyl]-11-(3-methylbut-2-enyl)-10-[(Z)-3-methylpent-2-enyl]-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione.

Molecular Properties

Compound Name(1S,9R,10S,11R)-1,4,4,10-tetramethyl-9-[(2S)-2-methylbutanoyl]-11-(3-methylbut-2-enyl)-10-[(Z)-3-methylpent-2-enyl]-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione
PubChem CID163093584
Molecular FormulaC32H46O4
Molecular Weight494.72 g/mol
Exact Mass494.34
IUPAC Name(1S,9R,10S,11R)-1,4,4,10-tetramethyl-9-[(2S)-2-methylbutanoyl]-11-(3-methylbut-2-enyl)-10-[(Z)-3-methylpent-2-enyl]-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione
SMILESCC/C(C)=C\C[C@@]1(C)[C@H](CC=C(C)C)C[C@]2(C)C(=O)[C@@]1(C(=O)[C@@H](C)CC)C(=O)C1=C2OC(C)(C)C=C1
InChIInChI=1S/C32H46O4/c1-11-21(5)15-18-31(10)23(14-13-20(3)4)19-30(9)27-24(16-17-29(7,8)36-27)26(34)32(31,28(30)35)25(33)22(6)12-2/h13,15-17,22-23H,11-12,14,18-19H2,1-10H3/b21-15-/t22-,23+,30-,31-,32+/m0/s1
InChIKeyKWKZJCILHTXAQD-ZEFSTNIFSA-N
XLogP7.49
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.72
LogP ≤ 57.49
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'}

Analyze (1S,9R,10S,11R)-1,4,4,10-tetramethyl-9-[(2S)-2-methylbutanoyl]-11-(3-methylbut-2-enyl)-10-[(Z)-3-methylpent-2-enyl]-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9R,10S,11R)-1,4,4,10-tetramethyl-9-[(2S)-2-methylbutanoyl]-11-(3-methylbut-2-enyl)-10-[(Z)-3-methylpent-2-enyl]-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione?
The IUPAC name of (1S,9R,10S,11R)-1,4,4,10-tetramethyl-9-[(2S)-2-methylbutanoyl]-11-(3-methylbut-2-enyl)-10-[(Z)-3-methylpent-2-enyl]-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione (CID 163093584) is (1S,9R,10S,11R)-1,4,4,10-tetramethyl-9-[(2S)-2-methylbutanoyl]-11-(3-methylbut-2-enyl)-10-[(Z)-3-methylpent-2-enyl]-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione.
What is the SMILES notation for (1S,9R,10S,11R)-1,4,4,10-tetramethyl-9-[(2S)-2-methylbutanoyl]-11-(3-methylbut-2-enyl)-10-[(Z)-3-methylpent-2-enyl]-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione?
The canonical SMILES for (1S,9R,10S,11R)-1,4,4,10-tetramethyl-9-[(2S)-2-methylbutanoyl]-11-(3-methylbut-2-enyl)-10-[(Z)-3-methylpent-2-enyl]-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione is CC/C(C)=C\C[C@@]1(C)[C@H](CC=C(C)C)C[C@]2(C)C(=O)[C@@]1(C(=O)[C@@H](C)CC)C(=O)C1=C2OC(C)(C)C=C1.
What is the InChIKey of (1S,9R,10S,11R)-1,4,4,10-tetramethyl-9-[(2S)-2-methylbutanoyl]-11-(3-methylbut-2-enyl)-10-[(Z)-3-methylpent-2-enyl]-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione?
The InChIKey is KWKZJCILHTXAQD-ZEFSTNIFSA-N. The full InChI is InChI=1S/C32H46O4/c1-11-21(5)15-18-31(10)23(14-13-20(3)4)19-30(9)27-24(16-17-29(7,8)36-27)26(34)32(31,28(30)35)25(33)22(6)12-2/h13,15-17,22-23H,11-12,14,18-19H2,1-10H3/b21-15-/t22-,23+,30-,31-,32+/m0/s1.
What are the key properties of (1S,9R,10S,11R)-1,4,4,10-tetramethyl-9-[(2S)-2-methylbutanoyl]-11-(3-methylbut-2-enyl)-10-[(Z)-3-methylpent-2-enyl]-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione?
(1S,9R,10S,11R)-1,4,4,10-tetramethyl-9-[(2S)-2-methylbutanoyl]-11-(3-methylbut-2-enyl)-10-[(Z)-3-methylpent-2-enyl]-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione has a molecular weight of 494.72 g/mol, XLogP of 7.49, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10S,11R)-1,4,4,10-tetramethyl-9-[(2S)-2-methylbutanoyl]-11-(3-methylbut-2-enyl)-10-[(Z)-3-methylpent-2-enyl]-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione is sourced from PubChem (CID 163093584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).