(1R,2S,4S,8S)-8-[bis(methylsulfanyl)methyl]-1,8-dimethoxy-2-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carbaldehyde

C15H22O4S2 — CID 10806348

IUPAC(1R,2S,4S,8S)-8-[bis(methylsulfanyl)methyl]-1,8-dimethoxy-2-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carbaldehyde
SMILESCO[C@]12C=C[C@H](C[C@]1(C)C=O)[C@@](OC)(C(SC)SC)C2=O
InChIInChI=1S/C15H22O4S2/c1-13(9-16)8-10-6-7-14(13,18-2)11(17)15(10,19-3)12(20-4)21-5/h6-7,9-10,12H,8H2,1-5H3/t10-,13-,14+,15+/m1/s1
InChIKeyRCGIZZXMFZDGPG-RABLLNBGSA-N
MW330.47 g/mol
LogP2.17
Rot. Bonds6

About (1R,2S,4S,8S)-8-[bis(methylsulfanyl)methyl]-1,8-dimethoxy-2-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carbaldehyde

(1R,2S,4S,8S)-8-[bis(methylsulfanyl)methyl]-1,8-dimethoxy-2-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carbaldehyde (PubChem CID 10806348) has the molecular formula C15H22O4S2 and a molecular weight of 330.47 g/mol. Its IUPAC name is (1R,2S,4S,8S)-8-[bis(methylsulfanyl)methyl]-1,8-dimethoxy-2-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carbaldehyde.

Molecular Properties

Compound Name(1R,2S,4S,8S)-8-[bis(methylsulfanyl)methyl]-1,8-dimethoxy-2-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carbaldehyde
PubChem CID10806348
Molecular FormulaC15H22O4S2
Molecular Weight330.47 g/mol
Exact Mass330.10
IUPAC Name(1R,2S,4S,8S)-8-[bis(methylsulfanyl)methyl]-1,8-dimethoxy-2-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carbaldehyde
SMILESCO[C@]12C=C[C@H](C[C@]1(C)C=O)[C@@](OC)(C(SC)SC)C2=O
InChIInChI=1S/C15H22O4S2/c1-13(9-16)8-10-6-7-14(13,18-2)11(17)15(10,19-3)12(20-4)21-5/h6-7,9-10,12H,8H2,1-5H3/t10-,13-,14+,15+/m1/s1
InChIKeyRCGIZZXMFZDGPG-RABLLNBGSA-N
XLogP2.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,8S)-8-[bis(methylsulfanyl)methyl]-1,8-dimethoxy-2-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carbaldehyde?
The IUPAC name of (1R,2S,4S,8S)-8-[bis(methylsulfanyl)methyl]-1,8-dimethoxy-2-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carbaldehyde (CID 10806348) is (1R,2S,4S,8S)-8-[bis(methylsulfanyl)methyl]-1,8-dimethoxy-2-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carbaldehyde.
What is the SMILES notation for (1R,2S,4S,8S)-8-[bis(methylsulfanyl)methyl]-1,8-dimethoxy-2-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carbaldehyde?
The canonical SMILES for (1R,2S,4S,8S)-8-[bis(methylsulfanyl)methyl]-1,8-dimethoxy-2-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carbaldehyde is CO[C@]12C=C[C@H](C[C@]1(C)C=O)[C@@](OC)(C(SC)SC)C2=O.
What is the InChIKey of (1R,2S,4S,8S)-8-[bis(methylsulfanyl)methyl]-1,8-dimethoxy-2-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carbaldehyde?
The InChIKey is RCGIZZXMFZDGPG-RABLLNBGSA-N. The full InChI is InChI=1S/C15H22O4S2/c1-13(9-16)8-10-6-7-14(13,18-2)11(17)15(10,19-3)12(20-4)21-5/h6-7,9-10,12H,8H2,1-5H3/t10-,13-,14+,15+/m1/s1.
What are the key properties of (1R,2S,4S,8S)-8-[bis(methylsulfanyl)methyl]-1,8-dimethoxy-2-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carbaldehyde?
(1R,2S,4S,8S)-8-[bis(methylsulfanyl)methyl]-1,8-dimethoxy-2-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carbaldehyde has a molecular weight of 330.47 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,8S)-8-[bis(methylsulfanyl)methyl]-1,8-dimethoxy-2-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carbaldehyde is sourced from PubChem (CID 10806348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).