(3S,4R,7S,8R,11S)-10-(benzenesulfinylmethyl)-3-[(E)-but-2-en-2-yl]-4,6,8,11-tetramethyl-2-oxatricyclo[5.3.1.04,11]undeca-5,9-diene-8-carbaldehyde

C26H32O3S — CID 134948749

IUPAC(3S,4R,7S,8R,11S)-10-(benzenesulfinylmethyl)-3-[(E)-but-2-en-2-yl]-4,6,8,11-tetramethyl-2-oxatricyclo[5.3.1.04,11]undeca-5,9-diene-8-carbaldehyde
SMILESC/C=C(\C)[C@@H]1OC2C(CS(=O)c3ccccc3)=C[C@@](C)(C=O)[C@H]3C(C)=C[C@]1(C)[C@@]23C
InChIInChI=1S/C26H32O3S/c1-7-17(2)22-25(5)13-18(3)21-24(4,16-27)14-19(23(29-22)26(21,25)6)15-30(28)20-11-9-8-10-12-20/h7-14,16,21-23H,15H2,1-6H3/b17-7+/t21-,22+,23?,24+,25+,26-,30?/m1/s1
InChIKeyFDGJGTBCNSVZNE-INZUIXSESA-N
MW424.61 g/mol
LogP5.26
Rot. Bonds5

About (3S,4R,7S,8R,11S)-10-(benzenesulfinylmethyl)-3-[(E)-but-2-en-2-yl]-4,6,8,11-tetramethyl-2-oxatricyclo[5.3.1.04,11]undeca-5,9-diene-8-carbaldehyde

(3S,4R,7S,8R,11S)-10-(benzenesulfinylmethyl)-3-[(E)-but-2-en-2-yl]-4,6,8,11-tetramethyl-2-oxatricyclo[5.3.1.04,11]undeca-5,9-diene-8-carbaldehyde (PubChem CID 134948749) has the molecular formula C26H32O3S and a molecular weight of 424.61 g/mol. Its IUPAC name is (3S,4R,7S,8R,11S)-10-(benzenesulfinylmethyl)-3-[(E)-but-2-en-2-yl]-4,6,8,11-tetramethyl-2-oxatricyclo[5.3.1.04,11]undeca-5,9-diene-8-carbaldehyde.

Molecular Properties

Compound Name(3S,4R,7S,8R,11S)-10-(benzenesulfinylmethyl)-3-[(E)-but-2-en-2-yl]-4,6,8,11-tetramethyl-2-oxatricyclo[5.3.1.04,11]undeca-5,9-diene-8-carbaldehyde
PubChem CID134948749
Molecular FormulaC26H32O3S
Molecular Weight424.61 g/mol
Exact Mass424.21
IUPAC Name(3S,4R,7S,8R,11S)-10-(benzenesulfinylmethyl)-3-[(E)-but-2-en-2-yl]-4,6,8,11-tetramethyl-2-oxatricyclo[5.3.1.04,11]undeca-5,9-diene-8-carbaldehyde
SMILESC/C=C(\C)[C@@H]1OC2C(CS(=O)c3ccccc3)=C[C@@](C)(C=O)[C@H]3C(C)=C[C@]1(C)[C@@]23C
InChIInChI=1S/C26H32O3S/c1-7-17(2)22-25(5)13-18(3)21-24(4,16-27)14-19(23(29-22)26(21,25)6)15-30(28)20-11-9-8-10-12-20/h7-14,16,21-23H,15H2,1-6H3/b17-7+/t21-,22+,23?,24+,25+,26-,30?/m1/s1
InChIKeyFDGJGTBCNSVZNE-INZUIXSESA-N
XLogP5.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.61
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,4R,7S,8R,11S)-10-(benzenesulfinylmethyl)-3-[(E)-but-2-en-2-yl]-4,6,8,11-tetramethyl-2-oxatricyclo[5.3.1.04,11]undeca-5,9-diene-8-carbaldehyde with MolForge

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Related Compounds

(1R,2S,6R,7R)-1,4,4-trimethyl-9-(phenylsulfanylmethyl)-11-oxatricyclo[5.3.1.02,6]undec-8-ene-8-carbaldehyde
CID 10617303
(1R,2S,6R,7R)-9-(benzenesulfinylmethyl)-1,4,4-trimethyl-11-oxatricyclo[5.3.1.02,6]undec-8-ene-8-carbaldehyde
CID 10618405

Frequently Asked Questions

What is the IUPAC name of (3S,4R,7S,8R,11S)-10-(benzenesulfinylmethyl)-3-[(E)-but-2-en-2-yl]-4,6,8,11-tetramethyl-2-oxatricyclo[5.3.1.04,11]undeca-5,9-diene-8-carbaldehyde?
The IUPAC name of (3S,4R,7S,8R,11S)-10-(benzenesulfinylmethyl)-3-[(E)-but-2-en-2-yl]-4,6,8,11-tetramethyl-2-oxatricyclo[5.3.1.04,11]undeca-5,9-diene-8-carbaldehyde (CID 134948749) is (3S,4R,7S,8R,11S)-10-(benzenesulfinylmethyl)-3-[(E)-but-2-en-2-yl]-4,6,8,11-tetramethyl-2-oxatricyclo[5.3.1.04,11]undeca-5,9-diene-8-carbaldehyde.
What is the SMILES notation for (3S,4R,7S,8R,11S)-10-(benzenesulfinylmethyl)-3-[(E)-but-2-en-2-yl]-4,6,8,11-tetramethyl-2-oxatricyclo[5.3.1.04,11]undeca-5,9-diene-8-carbaldehyde?
The canonical SMILES for (3S,4R,7S,8R,11S)-10-(benzenesulfinylmethyl)-3-[(E)-but-2-en-2-yl]-4,6,8,11-tetramethyl-2-oxatricyclo[5.3.1.04,11]undeca-5,9-diene-8-carbaldehyde is C/C=C(\C)[C@@H]1OC2C(CS(=O)c3ccccc3)=C[C@@](C)(C=O)[C@H]3C(C)=C[C@]1(C)[C@@]23C.
What is the InChIKey of (3S,4R,7S,8R,11S)-10-(benzenesulfinylmethyl)-3-[(E)-but-2-en-2-yl]-4,6,8,11-tetramethyl-2-oxatricyclo[5.3.1.04,11]undeca-5,9-diene-8-carbaldehyde?
The InChIKey is FDGJGTBCNSVZNE-INZUIXSESA-N. The full InChI is InChI=1S/C26H32O3S/c1-7-17(2)22-25(5)13-18(3)21-24(4,16-27)14-19(23(29-22)26(21,25)6)15-30(28)20-11-9-8-10-12-20/h7-14,16,21-23H,15H2,1-6H3/b17-7+/t21-,22+,23?,24+,25+,26-,30?/m1/s1.
What are the key properties of (3S,4R,7S,8R,11S)-10-(benzenesulfinylmethyl)-3-[(E)-but-2-en-2-yl]-4,6,8,11-tetramethyl-2-oxatricyclo[5.3.1.04,11]undeca-5,9-diene-8-carbaldehyde?
(3S,4R,7S,8R,11S)-10-(benzenesulfinylmethyl)-3-[(E)-but-2-en-2-yl]-4,6,8,11-tetramethyl-2-oxatricyclo[5.3.1.04,11]undeca-5,9-diene-8-carbaldehyde has a molecular weight of 424.61 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,7S,8R,11S)-10-(benzenesulfinylmethyl)-3-[(E)-but-2-en-2-yl]-4,6,8,11-tetramethyl-2-oxatricyclo[5.3.1.04,11]undeca-5,9-diene-8-carbaldehyde is sourced from PubChem (CID 134948749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).