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

C14H20O4S2 — CID 10829226

IUPAC(1R,2S,4S,8S)-8-[bis(methylsulfanyl)methyl]-1,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carbaldehyde
SMILESCO[C@]12C=C[C@H](C[C@@H]1C=O)[C@@](OC)(C(SC)SC)C2=O
InChIInChI=1S/C14H20O4S2/c1-17-13-6-5-9(7-10(13)8-15)14(18-2,11(13)16)12(19-3)20-4/h5-6,8-10,12H,7H2,1-4H3/t9-,10-,13-,14+/m1/s1
InChIKeyHVYVNKQIPVUMIP-MHWZDGSBSA-N
MW316.44 g/mol
LogP1.78
Rot. Bonds6

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

(1R,2S,4S,8S)-8-[bis(methylsulfanyl)methyl]-1,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carbaldehyde (PubChem CID 10829226) has the molecular formula C14H20O4S2 and a molecular weight of 316.44 g/mol. Its IUPAC name is (1R,2S,4S,8S)-8-[bis(methylsulfanyl)methyl]-1,8-dimethoxy-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-7-oxobicyclo[2.2.2]oct-5-ene-2-carbaldehyde
PubChem CID10829226
Molecular FormulaC14H20O4S2
Molecular Weight316.44 g/mol
Exact Mass316.08
IUPAC Name(1R,2S,4S,8S)-8-[bis(methylsulfanyl)methyl]-1,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carbaldehyde
SMILESCO[C@]12C=C[C@H](C[C@@H]1C=O)[C@@](OC)(C(SC)SC)C2=O
InChIInChI=1S/C14H20O4S2/c1-17-13-6-5-9(7-10(13)8-15)14(18-2,11(13)16)12(19-3)20-4/h5-6,8-10,12H,7H2,1-4H3/t9-,10-,13-,14+/m1/s1
InChIKeyHVYVNKQIPVUMIP-MHWZDGSBSA-N
XLogP1.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 51.78
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-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-7-oxobicyclo[2.2.2]oct-5-ene-2-carbaldehyde (CID 10829226) is (1R,2S,4S,8S)-8-[bis(methylsulfanyl)methyl]-1,8-dimethoxy-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-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-7-oxobicyclo[2.2.2]oct-5-ene-2-carbaldehyde is CO[C@]12C=C[C@H](C[C@@H]1C=O)[C@@](OC)(C(SC)SC)C2=O.
What is the InChIKey of (1R,2S,4S,8S)-8-[bis(methylsulfanyl)methyl]-1,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carbaldehyde?
The InChIKey is HVYVNKQIPVUMIP-MHWZDGSBSA-N. The full InChI is InChI=1S/C14H20O4S2/c1-17-13-6-5-9(7-10(13)8-15)14(18-2,11(13)16)12(19-3)20-4/h5-6,8-10,12H,7H2,1-4H3/t9-,10-,13-,14+/m1/s1.
What are the key properties of (1R,2S,4S,8S)-8-[bis(methylsulfanyl)methyl]-1,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carbaldehyde?
(1R,2S,4S,8S)-8-[bis(methylsulfanyl)methyl]-1,8-dimethoxy-7-oxobicyclo[2.2.2]oct-5-ene-2-carbaldehyde has a molecular weight of 316.44 g/mol, XLogP of 1.78, 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-7-oxobicyclo[2.2.2]oct-5-ene-2-carbaldehyde is sourced from PubChem (CID 10829226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).