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

C21H26O3S — CID 10618405

IUPAC(1R,2S,6R,7R)-9-(benzenesulfinylmethyl)-1,4,4-trimethyl-11-oxatricyclo[5.3.1.02,6]undec-8-ene-8-carbaldehyde
SMILESCC1(C)C[C@H]2[C@H]3O[C@](C)(CC(CS(=O)c4ccccc4)=C3C=O)[C@H]2C1
InChIInChI=1S/C21H26O3S/c1-20(2)10-16-18(11-20)21(3)9-14(17(12-22)19(16)24-21)13-25(23)15-7-5-4-6-8-15/h4-8,12,16,18-19H,9-11,13H2,1-3H3/t16-,18+,19-,21-,25?/m1/s1
InChIKeyXHERWPULODNVQZ-BGFRPKRDSA-N
MW358.50 g/mol
LogP3.90
Rot. Bonds4

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

(1R,2S,6R,7R)-9-(benzenesulfinylmethyl)-1,4,4-trimethyl-11-oxatricyclo[5.3.1.02,6]undec-8-ene-8-carbaldehyde (PubChem CID 10618405) has the molecular formula C21H26O3S and a molecular weight of 358.50 g/mol. Its IUPAC name is (1R,2S,6R,7R)-9-(benzenesulfinylmethyl)-1,4,4-trimethyl-11-oxatricyclo[5.3.1.02,6]undec-8-ene-8-carbaldehyde.

Molecular Properties

Compound Name(1R,2S,6R,7R)-9-(benzenesulfinylmethyl)-1,4,4-trimethyl-11-oxatricyclo[5.3.1.02,6]undec-8-ene-8-carbaldehyde
PubChem CID10618405
Molecular FormulaC21H26O3S
Molecular Weight358.50 g/mol
Exact Mass358.16
IUPAC Name(1R,2S,6R,7R)-9-(benzenesulfinylmethyl)-1,4,4-trimethyl-11-oxatricyclo[5.3.1.02,6]undec-8-ene-8-carbaldehyde
SMILESCC1(C)C[C@H]2[C@H]3O[C@](C)(CC(CS(=O)c4ccccc4)=C3C=O)[C@H]2C1
InChIInChI=1S/C21H26O3S/c1-20(2)10-16-18(11-20)21(3)9-14(17(12-22)19(16)24-21)13-25(23)15-7-5-4-6-8-15/h4-8,12,16,18-19H,9-11,13H2,1-3H3/t16-,18+,19-,21-,25?/m1/s1
InChIKeyXHERWPULODNVQZ-BGFRPKRDSA-N
XLogP3.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.50
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(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
(1R,2S,6R,7R)-1,4,4-trimethyl-9-(phenylsulfanylmethyl)-11-oxatricyclo[5.3.1.02,6]undec-8-ene-8-carbaldehyde
CID 10617303
2-(benzenesulfonyl)-1-[(1R,2R,5R,6S)-1-methyl-9-oxatricyclo[4.2.1.02,5]non-7-en-2-yl]ethanone
CID 15473259
Ethyl (3AR,4R)-5,5-dimethyl-2-oxo-4-[3-(phenylsulfonyl)propyl]-2,3,3A,4,5,6-hexahydro-1-pentalenecarboxylate
CID 95565131

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7R)-9-(benzenesulfinylmethyl)-1,4,4-trimethyl-11-oxatricyclo[5.3.1.02,6]undec-8-ene-8-carbaldehyde?
The IUPAC name of (1R,2S,6R,7R)-9-(benzenesulfinylmethyl)-1,4,4-trimethyl-11-oxatricyclo[5.3.1.02,6]undec-8-ene-8-carbaldehyde (CID 10618405) is (1R,2S,6R,7R)-9-(benzenesulfinylmethyl)-1,4,4-trimethyl-11-oxatricyclo[5.3.1.02,6]undec-8-ene-8-carbaldehyde.
What is the SMILES notation for (1R,2S,6R,7R)-9-(benzenesulfinylmethyl)-1,4,4-trimethyl-11-oxatricyclo[5.3.1.02,6]undec-8-ene-8-carbaldehyde?
The canonical SMILES for (1R,2S,6R,7R)-9-(benzenesulfinylmethyl)-1,4,4-trimethyl-11-oxatricyclo[5.3.1.02,6]undec-8-ene-8-carbaldehyde is CC1(C)C[C@H]2[C@H]3O[C@](C)(CC(CS(=O)c4ccccc4)=C3C=O)[C@H]2C1.
What is the InChIKey of (1R,2S,6R,7R)-9-(benzenesulfinylmethyl)-1,4,4-trimethyl-11-oxatricyclo[5.3.1.02,6]undec-8-ene-8-carbaldehyde?
The InChIKey is XHERWPULODNVQZ-BGFRPKRDSA-N. The full InChI is InChI=1S/C21H26O3S/c1-20(2)10-16-18(11-20)21(3)9-14(17(12-22)19(16)24-21)13-25(23)15-7-5-4-6-8-15/h4-8,12,16,18-19H,9-11,13H2,1-3H3/t16-,18+,19-,21-,25?/m1/s1.
What are the key properties of (1R,2S,6R,7R)-9-(benzenesulfinylmethyl)-1,4,4-trimethyl-11-oxatricyclo[5.3.1.02,6]undec-8-ene-8-carbaldehyde?
(1R,2S,6R,7R)-9-(benzenesulfinylmethyl)-1,4,4-trimethyl-11-oxatricyclo[5.3.1.02,6]undec-8-ene-8-carbaldehyde has a molecular weight of 358.50 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7R)-9-(benzenesulfinylmethyl)-1,4,4-trimethyl-11-oxatricyclo[5.3.1.02,6]undec-8-ene-8-carbaldehyde is sourced from PubChem (CID 10618405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).