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

C21H26O2S — CID 10617303

IUPAC(1R,2S,6R,7R)-1,4,4-trimethyl-9-(phenylsulfanylmethyl)-11-oxatricyclo[5.3.1.02,6]undec-8-ene-8-carbaldehyde
SMILESCC1(C)C[C@H]2[C@H]3O[C@](C)(CC(CSc4ccccc4)=C3C=O)[C@H]2C1
InChIInChI=1S/C21H26O2S/c1-20(2)10-16-18(11-20)21(3)9-14(17(12-22)19(16)23-21)13-24-15-7-5-4-6-8-15/h4-8,12,16,18-19H,9-11,13H2,1-3H3/t16-,18+,19-,21-/m1/s1
InChIKeyQBOFRQIVVBKJQA-WQZMEWCLSA-N
MW342.50 g/mol
LogP4.89
Rot. Bonds4

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

(1R,2S,6R,7R)-1,4,4-trimethyl-9-(phenylsulfanylmethyl)-11-oxatricyclo[5.3.1.02,6]undec-8-ene-8-carbaldehyde (PubChem CID 10617303) has the molecular formula C21H26O2S and a molecular weight of 342.50 g/mol. Its IUPAC name is (1R,2S,6R,7R)-1,4,4-trimethyl-9-(phenylsulfanylmethyl)-11-oxatricyclo[5.3.1.02,6]undec-8-ene-8-carbaldehyde.

Molecular Properties

Compound Name(1R,2S,6R,7R)-1,4,4-trimethyl-9-(phenylsulfanylmethyl)-11-oxatricyclo[5.3.1.02,6]undec-8-ene-8-carbaldehyde
PubChem CID10617303
Molecular FormulaC21H26O2S
Molecular Weight342.50 g/mol
Exact Mass342.17
IUPAC Name(1R,2S,6R,7R)-1,4,4-trimethyl-9-(phenylsulfanylmethyl)-11-oxatricyclo[5.3.1.02,6]undec-8-ene-8-carbaldehyde
SMILESCC1(C)C[C@H]2[C@H]3O[C@](C)(CC(CSc4ccccc4)=C3C=O)[C@H]2C1
InChIInChI=1S/C21H26O2S/c1-20(2)10-16-18(11-20)21(3)9-14(17(12-22)19(16)23-21)13-24-15-7-5-4-6-8-15/h4-8,12,16,18-19H,9-11,13H2,1-3H3/t16-,18+,19-,21-/m1/s1
InChIKeyQBOFRQIVVBKJQA-WQZMEWCLSA-N
XLogP4.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.50
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

(1R,5R,8S)-5-methyl-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one
CID 15723424
(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)-9-(benzenesulfinylmethyl)-1,4,4-trimethyl-11-oxatricyclo[5.3.1.02,6]undec-8-ene-8-carbaldehyde
CID 10618405
methyl (1R,5S,7R)-3-acetyloxy-7-methyl-5-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 10832490
(1R,2S,6R,7R)-2-methyl-8-phenylsulfanyl-10-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 11022030
methyl (1R,5R,6S)-3-acetyloxy-6-methyl-5-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 11793003

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7R)-1,4,4-trimethyl-9-(phenylsulfanylmethyl)-11-oxatricyclo[5.3.1.02,6]undec-8-ene-8-carbaldehyde?
The IUPAC name of (1R,2S,6R,7R)-1,4,4-trimethyl-9-(phenylsulfanylmethyl)-11-oxatricyclo[5.3.1.02,6]undec-8-ene-8-carbaldehyde (CID 10617303) is (1R,2S,6R,7R)-1,4,4-trimethyl-9-(phenylsulfanylmethyl)-11-oxatricyclo[5.3.1.02,6]undec-8-ene-8-carbaldehyde.
What is the SMILES notation for (1R,2S,6R,7R)-1,4,4-trimethyl-9-(phenylsulfanylmethyl)-11-oxatricyclo[5.3.1.02,6]undec-8-ene-8-carbaldehyde?
The canonical SMILES for (1R,2S,6R,7R)-1,4,4-trimethyl-9-(phenylsulfanylmethyl)-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(CSc4ccccc4)=C3C=O)[C@H]2C1.
What is the InChIKey of (1R,2S,6R,7R)-1,4,4-trimethyl-9-(phenylsulfanylmethyl)-11-oxatricyclo[5.3.1.02,6]undec-8-ene-8-carbaldehyde?
The InChIKey is QBOFRQIVVBKJQA-WQZMEWCLSA-N. The full InChI is InChI=1S/C21H26O2S/c1-20(2)10-16-18(11-20)21(3)9-14(17(12-22)19(16)23-21)13-24-15-7-5-4-6-8-15/h4-8,12,16,18-19H,9-11,13H2,1-3H3/t16-,18+,19-,21-/m1/s1.
What are the key properties of (1R,2S,6R,7R)-1,4,4-trimethyl-9-(phenylsulfanylmethyl)-11-oxatricyclo[5.3.1.02,6]undec-8-ene-8-carbaldehyde?
(1R,2S,6R,7R)-1,4,4-trimethyl-9-(phenylsulfanylmethyl)-11-oxatricyclo[5.3.1.02,6]undec-8-ene-8-carbaldehyde has a molecular weight of 342.50 g/mol, XLogP of 4.89, 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)-1,4,4-trimethyl-9-(phenylsulfanylmethyl)-11-oxatricyclo[5.3.1.02,6]undec-8-ene-8-carbaldehyde is sourced from PubChem (CID 10617303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).