[(1R,4S,5S,9S,10S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methyl hexadecanoate

C36H62O2 — CID 122180702

IUPAC[(1R,4S,5S,9S,10S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C=C[C@@](C)(CC[C@H]12)C3
InChIInChI=1S/C36H62O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19-32(37)38-29-34(3)22-18-23-35(4)30(34)21-25-36-27-26-33(2,28-36)24-20-31(35)36/h26-27,30-31H,5-25,28-29H2,1-4H3/t30-,31+,33-,34-,35-,36+/m1/s1
InChIKeyYYIYCQVJQQEVRY-SEPPYIFPSA-N
MW526.89 g/mol
LogP10.98
Rot. Bonds16

About [(1R,4S,5S,9S,10S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methyl hexadecanoate

[(1R,4S,5S,9S,10S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methyl hexadecanoate (PubChem CID 122180702) has the molecular formula C36H62O2 and a molecular weight of 526.89 g/mol. Its IUPAC name is [(1R,4S,5S,9S,10S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methyl hexadecanoate.

Molecular Properties

Compound Name[(1R,4S,5S,9S,10S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methyl hexadecanoate
PubChem CID122180702
Molecular FormulaC36H62O2
Molecular Weight526.89 g/mol
Exact Mass526.47
IUPAC Name[(1R,4S,5S,9S,10S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C=C[C@@](C)(CC[C@H]12)C3
InChIInChI=1S/C36H62O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19-32(37)38-29-34(3)22-18-23-35(4)30(34)21-25-36-27-26-33(2,28-36)24-20-31(35)36/h26-27,30-31H,5-25,28-29H2,1-4H3/t30-,31+,33-,34-,35-,36+/m1/s1
InChIKeyYYIYCQVJQQEVRY-SEPPYIFPSA-N
XLogP10.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.89
LogP ≤ 510.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(1R,4S,5S,9S,10S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methyl hexadecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,4S,5S,9S,10S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methyl hexadecanoate?
The IUPAC name of [(1R,4S,5S,9S,10S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methyl hexadecanoate (CID 122180702) is [(1R,4S,5S,9S,10S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methyl hexadecanoate.
What is the SMILES notation for [(1R,4S,5S,9S,10S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methyl hexadecanoate?
The canonical SMILES for [(1R,4S,5S,9S,10S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C=C[C@@](C)(CC[C@H]12)C3.
What is the InChIKey of [(1R,4S,5S,9S,10S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methyl hexadecanoate?
The InChIKey is YYIYCQVJQQEVRY-SEPPYIFPSA-N. The full InChI is InChI=1S/C36H62O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19-32(37)38-29-34(3)22-18-23-35(4)30(34)21-25-36-27-26-33(2,28-36)24-20-31(35)36/h26-27,30-31H,5-25,28-29H2,1-4H3/t30-,31+,33-,34-,35-,36+/m1/s1.
What are the key properties of [(1R,4S,5S,9S,10S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methyl hexadecanoate?
[(1R,4S,5S,9S,10S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methyl hexadecanoate has a molecular weight of 526.89 g/mol, XLogP of 10.98, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,5S,9S,10S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methyl hexadecanoate is sourced from PubChem (CID 122180702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).