bis[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 9-oxoheptadecanedioate

C37H62O5 — CID 168962192

IUPACbis[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 9-oxoheptadecanedioate
SMILESCC1(C)[C@H]2CC[C@]1(C)[C@H](OC(=O)CCCCCCCC(=O)CCCCCCCC(=O)O[C@@H]1C[C@@H]3CC[C@@]1(C)C3(C)C)C2
InChIInChI=1S/C37H62O5/c1-34(2)27-21-23-36(34,5)30(25-27)41-32(39)19-15-11-7-9-13-17-29(38)18-14-10-8-12-16-20-33(40)42-31-26-28-22-24-37(31,6)35(28,3)4/h27-28,30-31H,7-26H2,1-6H3/t27-,28-,30+,31+,36+,37+/m0/s1
InChIKeyBYBXMSPSZFNFFN-GBLNKFBTSA-N
MW586.90 g/mol
LogP9.53
Rot. Bonds18

About bis[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 9-oxoheptadecanedioate

bis[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 9-oxoheptadecanedioate (PubChem CID 168962192) has the molecular formula C37H62O5 and a molecular weight of 586.90 g/mol. Its IUPAC name is bis[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 9-oxoheptadecanedioate.

Molecular Properties

Compound Namebis[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 9-oxoheptadecanedioate
PubChem CID168962192
Molecular FormulaC37H62O5
Molecular Weight586.90 g/mol
Exact Mass586.46
IUPAC Namebis[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 9-oxoheptadecanedioate
SMILESCC1(C)[C@H]2CC[C@]1(C)[C@H](OC(=O)CCCCCCCC(=O)CCCCCCCC(=O)O[C@@H]1C[C@@H]3CC[C@@]1(C)C3(C)C)C2
InChIInChI=1S/C37H62O5/c1-34(2)27-21-23-36(34,5)30(25-27)41-32(39)19-15-11-7-9-13-17-29(38)18-14-10-8-12-16-20-33(40)42-31-26-28-22-24-37(31,6)35(28,3)4/h27-28,30-31H,7-26H2,1-6H3/t27-,28-,30+,31+,36+,37+/m0/s1
InChIKeyBYBXMSPSZFNFFN-GBLNKFBTSA-N
XLogP9.53
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.90
LogP ≤ 59.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze bis[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 9-oxoheptadecanedioate with MolForge

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Related Compounds

bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) hexanedioate
CID 18003095
acetic acid;[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] octanoate
CID 174817653
1-O-(3-pentyloctyl) 17-O-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 9-oxoheptadecanedioate
CID 170937807
4-oxo-4-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butanoic acid
CID 67133080
[(1R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[(2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetate
CID 123733443
[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-chloroacetate
CID 46738620
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-ethoxypropanoate
CID 78925584
3-oxo-3-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propanoic acid
CID 917424
[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 4-acetyl-4-methyl-5-oxohexanoate
CID 174476747
dimethyl-[2-oxo-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]-[2-oxo-2-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium
CID 25425263
trimethyl-[2-oxo-2-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium
CID 19915989
[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] pentanoate;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate
CID 174833165

Frequently Asked Questions

What is the IUPAC name of bis[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 9-oxoheptadecanedioate?
The IUPAC name of bis[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 9-oxoheptadecanedioate (CID 168962192) is bis[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 9-oxoheptadecanedioate.
What is the SMILES notation for bis[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 9-oxoheptadecanedioate?
The canonical SMILES for bis[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 9-oxoheptadecanedioate is CC1(C)[C@H]2CC[C@]1(C)[C@H](OC(=O)CCCCCCCC(=O)CCCCCCCC(=O)O[C@@H]1C[C@@H]3CC[C@@]1(C)C3(C)C)C2.
What is the InChIKey of bis[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 9-oxoheptadecanedioate?
The InChIKey is BYBXMSPSZFNFFN-GBLNKFBTSA-N. The full InChI is InChI=1S/C37H62O5/c1-34(2)27-21-23-36(34,5)30(25-27)41-32(39)19-15-11-7-9-13-17-29(38)18-14-10-8-12-16-20-33(40)42-31-26-28-22-24-37(31,6)35(28,3)4/h27-28,30-31H,7-26H2,1-6H3/t27-,28-,30+,31+,36+,37+/m0/s1.
What are the key properties of bis[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 9-oxoheptadecanedioate?
bis[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 9-oxoheptadecanedioate has a molecular weight of 586.90 g/mol, XLogP of 9.53, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 9-oxoheptadecanedioate is sourced from PubChem (CID 168962192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).