methyl 7-[(1S,2R,3S,4R)-3-octylsulfanyl-2-bicyclo[2.2.1]heptanyl]-7-oxoheptanoate

C23H40O3S — CID 10916280

IUPACmethyl 7-[(1S,2R,3S,4R)-3-octylsulfanyl-2-bicyclo[2.2.1]heptanyl]-7-oxoheptanoate
SMILESCCCCCCCCS[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)CCCCCC(=O)OC
InChIInChI=1S/C23H40O3S/c1-3-4-5-6-7-11-16-27-23-19-15-14-18(17-19)22(23)20(24)12-9-8-10-13-21(25)26-2/h18-19,22-23H,3-17H2,1-2H3/t18-,19+,22+,23-/m0/s1
InChIKeyVAXLGJNVBOHAQZ-CSGUBPAMSA-N
MW396.64 g/mol
LogP6.19
Rot. Bonds15

About methyl 7-[(1S,2R,3S,4R)-3-octylsulfanyl-2-bicyclo[2.2.1]heptanyl]-7-oxoheptanoate

methyl 7-[(1S,2R,3S,4R)-3-octylsulfanyl-2-bicyclo[2.2.1]heptanyl]-7-oxoheptanoate (PubChem CID 10916280) has the molecular formula C23H40O3S and a molecular weight of 396.64 g/mol. Its IUPAC name is methyl 7-[(1S,2R,3S,4R)-3-octylsulfanyl-2-bicyclo[2.2.1]heptanyl]-7-oxoheptanoate.

Molecular Properties

Compound Namemethyl 7-[(1S,2R,3S,4R)-3-octylsulfanyl-2-bicyclo[2.2.1]heptanyl]-7-oxoheptanoate
PubChem CID10916280
Molecular FormulaC23H40O3S
Molecular Weight396.64 g/mol
Exact Mass396.27
IUPAC Namemethyl 7-[(1S,2R,3S,4R)-3-octylsulfanyl-2-bicyclo[2.2.1]heptanyl]-7-oxoheptanoate
SMILESCCCCCCCCS[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)CCCCCC(=O)OC
InChIInChI=1S/C23H40O3S/c1-3-4-5-6-7-11-16-27-23-19-15-14-18(17-19)22(23)20(24)12-9-8-10-13-21(25)26-2/h18-19,22-23H,3-17H2,1-2H3/t18-,19+,22+,23-/m0/s1
InChIKeyVAXLGJNVBOHAQZ-CSGUBPAMSA-N
XLogP6.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.64
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 7-[(1S,2R,3S,4R)-3-octylsulfanyl-2-bicyclo[2.2.1]heptanyl]-7-oxoheptanoate with MolForge

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Related Compounds

methyl 6-[(1S,2R,3S,4R)-3-hydroxy-2-bicyclo[2.2.1]heptanyl]-6-oxohexanoate
CID 11414134
methyl heptadecanoate
CID 15609
methyl tetradecanoate
CID 89052795
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
methyl nonanoate;hydrochloride
CID 141151355
methyl heptanoate;dihydrochloride
CID 140971064
CID 159528754
CID 159528754
methanol;methyl decanoate
CID 174459243
methyl 9-(nonylsulfanylmethylsulfanyl)nonanoate
CID 170331817
methyl 6-butylsulfanylhexanoate
CID 158863946
methyl 13-butylsulfanyltridecanoate
CID 91736181

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1S,2R,3S,4R)-3-octylsulfanyl-2-bicyclo[2.2.1]heptanyl]-7-oxoheptanoate?
The IUPAC name of methyl 7-[(1S,2R,3S,4R)-3-octylsulfanyl-2-bicyclo[2.2.1]heptanyl]-7-oxoheptanoate (CID 10916280) is methyl 7-[(1S,2R,3S,4R)-3-octylsulfanyl-2-bicyclo[2.2.1]heptanyl]-7-oxoheptanoate.
What is the SMILES notation for methyl 7-[(1S,2R,3S,4R)-3-octylsulfanyl-2-bicyclo[2.2.1]heptanyl]-7-oxoheptanoate?
The canonical SMILES for methyl 7-[(1S,2R,3S,4R)-3-octylsulfanyl-2-bicyclo[2.2.1]heptanyl]-7-oxoheptanoate is CCCCCCCCS[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)CCCCCC(=O)OC.
What is the InChIKey of methyl 7-[(1S,2R,3S,4R)-3-octylsulfanyl-2-bicyclo[2.2.1]heptanyl]-7-oxoheptanoate?
The InChIKey is VAXLGJNVBOHAQZ-CSGUBPAMSA-N. The full InChI is InChI=1S/C23H40O3S/c1-3-4-5-6-7-11-16-27-23-19-15-14-18(17-19)22(23)20(24)12-9-8-10-13-21(25)26-2/h18-19,22-23H,3-17H2,1-2H3/t18-,19+,22+,23-/m0/s1.
What are the key properties of methyl 7-[(1S,2R,3S,4R)-3-octylsulfanyl-2-bicyclo[2.2.1]heptanyl]-7-oxoheptanoate?
methyl 7-[(1S,2R,3S,4R)-3-octylsulfanyl-2-bicyclo[2.2.1]heptanyl]-7-oxoheptanoate has a molecular weight of 396.64 g/mol, XLogP of 6.19, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1S,2R,3S,4R)-3-octylsulfanyl-2-bicyclo[2.2.1]heptanyl]-7-oxoheptanoate is sourced from PubChem (CID 10916280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).