methyl 6-[(1S,2R,3S,4R)-3-hydroxy-2-bicyclo[2.2.1]heptanyl]-6-oxohexanoate

C14H22O4 — CID 11414134

IUPACmethyl 6-[(1S,2R,3S,4R)-3-hydroxy-2-bicyclo[2.2.1]heptanyl]-6-oxohexanoate
SMILESCOC(=O)CCCCC(=O)[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1O
InChIInChI=1S/C14H22O4/c1-18-12(16)5-3-2-4-11(15)13-9-6-7-10(8-9)14(13)17/h9-10,13-14,17H,2-8H2,1H3/t9-,10+,13-,14-/m0/s1
InChIKeyCTACSPFKMLPAEN-DJBIQUGXSA-N
MW254.33 g/mol
LogP1.70
Rot. Bonds6

About methyl 6-[(1S,2R,3S,4R)-3-hydroxy-2-bicyclo[2.2.1]heptanyl]-6-oxohexanoate

methyl 6-[(1S,2R,3S,4R)-3-hydroxy-2-bicyclo[2.2.1]heptanyl]-6-oxohexanoate (PubChem CID 11414134) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is methyl 6-[(1S,2R,3S,4R)-3-hydroxy-2-bicyclo[2.2.1]heptanyl]-6-oxohexanoate.

Molecular Properties

Compound Namemethyl 6-[(1S,2R,3S,4R)-3-hydroxy-2-bicyclo[2.2.1]heptanyl]-6-oxohexanoate
PubChem CID11414134
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Namemethyl 6-[(1S,2R,3S,4R)-3-hydroxy-2-bicyclo[2.2.1]heptanyl]-6-oxohexanoate
SMILESCOC(=O)CCCCC(=O)[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1O
InChIInChI=1S/C14H22O4/c1-18-12(16)5-3-2-4-11(15)13-9-6-7-10(8-9)14(13)17/h9-10,13-14,17H,2-8H2,1H3/t9-,10+,13-,14-/m0/s1
InChIKeyCTACSPFKMLPAEN-DJBIQUGXSA-N
XLogP1.70
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 6-[(1S,2R,3S,4R)-3-hydroxy-2-bicyclo[2.2.1]heptanyl]-6-oxohexanoate with MolForge

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Related Compounds

methyl 6-[(1S,2S,3S,4R)-3-anilino-2-bicyclo[2.2.1]heptanyl]-6-oxohexanoate
CID 11255957
methyl 7-[(1S,2R,3S,4R)-3-octylsulfanyl-2-bicyclo[2.2.1]heptanyl]-7-oxoheptanoate
CID 10916280
cyclohexanol;dimethyl hexanedioate
CID 19805859
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl hexanedioate;λ2-stannane
CID 173290075
dimethyl dotriacontanedioate
CID 14325565
dimethyl tricosanedioate
CID 12632762
dimethyl hexanedioate;stannane
CID 173290076
methyl 8-cyclopropyl-6,8-dioxooctanoate
CID 154682999
dimethyl hexanedioate;molecular hydrogen
CID 173272620
methyl 20-bromoicosanoate
CID 155895697
methyl 7-[(1R,2R,3R,5S)-2-(7-chloroheptanoyl)-3,5-dihydroxycyclopentyl]heptanoate
CID 57314299

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(1S,2R,3S,4R)-3-hydroxy-2-bicyclo[2.2.1]heptanyl]-6-oxohexanoate?
The IUPAC name of methyl 6-[(1S,2R,3S,4R)-3-hydroxy-2-bicyclo[2.2.1]heptanyl]-6-oxohexanoate (CID 11414134) is methyl 6-[(1S,2R,3S,4R)-3-hydroxy-2-bicyclo[2.2.1]heptanyl]-6-oxohexanoate.
What is the SMILES notation for methyl 6-[(1S,2R,3S,4R)-3-hydroxy-2-bicyclo[2.2.1]heptanyl]-6-oxohexanoate?
The canonical SMILES for methyl 6-[(1S,2R,3S,4R)-3-hydroxy-2-bicyclo[2.2.1]heptanyl]-6-oxohexanoate is COC(=O)CCCCC(=O)[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1O.
What is the InChIKey of methyl 6-[(1S,2R,3S,4R)-3-hydroxy-2-bicyclo[2.2.1]heptanyl]-6-oxohexanoate?
The InChIKey is CTACSPFKMLPAEN-DJBIQUGXSA-N. The full InChI is InChI=1S/C14H22O4/c1-18-12(16)5-3-2-4-11(15)13-9-6-7-10(8-9)14(13)17/h9-10,13-14,17H,2-8H2,1H3/t9-,10+,13-,14-/m0/s1.
What are the key properties of methyl 6-[(1S,2R,3S,4R)-3-hydroxy-2-bicyclo[2.2.1]heptanyl]-6-oxohexanoate?
methyl 6-[(1S,2R,3S,4R)-3-hydroxy-2-bicyclo[2.2.1]heptanyl]-6-oxohexanoate has a molecular weight of 254.33 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(1S,2R,3S,4R)-3-hydroxy-2-bicyclo[2.2.1]heptanyl]-6-oxohexanoate is sourced from PubChem (CID 11414134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).