methyl 7-[(2S,3S)-3-(3-butylsulfanyloctanoyl)-2-bicyclo[2.2.1]heptanyl]-7-oxoheptanoate

C27H46O4S — CID 12071816

IUPACmethyl 7-[(2S,3S)-3-(3-butylsulfanyloctanoyl)-2-bicyclo[2.2.1]heptanyl]-7-oxoheptanoate
SMILESCCCCCC(CC(=O)[C@H]1C2CCC(C2)[C@@H]1C(=O)CCCCCC(=O)OC)SCCCC
InChIInChI=1S/C27H46O4S/c1-4-6-9-12-22(32-17-7-5-2)19-24(29)27-21-16-15-20(18-21)26(27)23(28)13-10-8-11-14-25(30)31-3/h20-22,26-27H,4-19H2,1-3H3/t20?,21?,22?,26-,27-/m1/s1
InChIKeyLDBGKZGAURWIPF-CBTKPLOSSA-N
MW466.73 g/mol
LogP6.78
Rot. Bonds18

About methyl 7-[(2S,3S)-3-(3-butylsulfanyloctanoyl)-2-bicyclo[2.2.1]heptanyl]-7-oxoheptanoate

methyl 7-[(2S,3S)-3-(3-butylsulfanyloctanoyl)-2-bicyclo[2.2.1]heptanyl]-7-oxoheptanoate (PubChem CID 12071816) has the molecular formula C27H46O4S and a molecular weight of 466.73 g/mol. Its IUPAC name is methyl 7-[(2S,3S)-3-(3-butylsulfanyloctanoyl)-2-bicyclo[2.2.1]heptanyl]-7-oxoheptanoate.

Molecular Properties

Compound Namemethyl 7-[(2S,3S)-3-(3-butylsulfanyloctanoyl)-2-bicyclo[2.2.1]heptanyl]-7-oxoheptanoate
PubChem CID12071816
Molecular FormulaC27H46O4S
Molecular Weight466.73 g/mol
Exact Mass466.31
IUPAC Namemethyl 7-[(2S,3S)-3-(3-butylsulfanyloctanoyl)-2-bicyclo[2.2.1]heptanyl]-7-oxoheptanoate
SMILESCCCCCC(CC(=O)[C@H]1C2CCC(C2)[C@@H]1C(=O)CCCCCC(=O)OC)SCCCC
InChIInChI=1S/C27H46O4S/c1-4-6-9-12-22(32-17-7-5-2)19-24(29)27-21-16-15-20(18-21)26(27)23(28)13-10-8-11-14-25(30)31-3/h20-22,26-27H,4-19H2,1-3H3/t20?,21?,22?,26-,27-/m1/s1
InChIKeyLDBGKZGAURWIPF-CBTKPLOSSA-N
XLogP6.78
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.73
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(2S,3S)-3-(3-butylsulfanyloctanoyl)-2-bicyclo[2.2.1]heptanyl]-7-oxoheptanoate?
The IUPAC name of methyl 7-[(2S,3S)-3-(3-butylsulfanyloctanoyl)-2-bicyclo[2.2.1]heptanyl]-7-oxoheptanoate (CID 12071816) is methyl 7-[(2S,3S)-3-(3-butylsulfanyloctanoyl)-2-bicyclo[2.2.1]heptanyl]-7-oxoheptanoate.
What is the SMILES notation for methyl 7-[(2S,3S)-3-(3-butylsulfanyloctanoyl)-2-bicyclo[2.2.1]heptanyl]-7-oxoheptanoate?
The canonical SMILES for methyl 7-[(2S,3S)-3-(3-butylsulfanyloctanoyl)-2-bicyclo[2.2.1]heptanyl]-7-oxoheptanoate is CCCCCC(CC(=O)[C@H]1C2CCC(C2)[C@@H]1C(=O)CCCCCC(=O)OC)SCCCC.
What is the InChIKey of methyl 7-[(2S,3S)-3-(3-butylsulfanyloctanoyl)-2-bicyclo[2.2.1]heptanyl]-7-oxoheptanoate?
The InChIKey is LDBGKZGAURWIPF-CBTKPLOSSA-N. The full InChI is InChI=1S/C27H46O4S/c1-4-6-9-12-22(32-17-7-5-2)19-24(29)27-21-16-15-20(18-21)26(27)23(28)13-10-8-11-14-25(30)31-3/h20-22,26-27H,4-19H2,1-3H3/t20?,21?,22?,26-,27-/m1/s1.
What are the key properties of methyl 7-[(2S,3S)-3-(3-butylsulfanyloctanoyl)-2-bicyclo[2.2.1]heptanyl]-7-oxoheptanoate?
methyl 7-[(2S,3S)-3-(3-butylsulfanyloctanoyl)-2-bicyclo[2.2.1]heptanyl]-7-oxoheptanoate has a molecular weight of 466.73 g/mol, XLogP of 6.78, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(2S,3S)-3-(3-butylsulfanyloctanoyl)-2-bicyclo[2.2.1]heptanyl]-7-oxoheptanoate is sourced from PubChem (CID 12071816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).