[(1R,6S)-5,5-dimethyl-15-oxo-11-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-trien-12-yl] hexadecanoate

C36H56O4 — CID 46211335

IUPAC[(1R,6S)-5,5-dimethyl-15-oxo-11-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-trien-12-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)Oc1c(C(C)C)cc2c3c1OC(=O)[C@@]31CCCC(C)(C)[C@@H]1CC2
InChIInChI=1S/C36H56O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-20-30(37)39-32-28(26(2)3)25-27-21-22-29-35(4,5)23-19-24-36(29)31(27)33(32)40-34(36)38/h25-26,29H,6-24H2,1-5H3/t29-,36+/m0/s1
InChIKeyBXAXNGNGEYVGOO-RHBXAEEVSA-N
MW552.84 g/mol
LogP10.13
Rot. Bonds16

About [(1R,6S)-5,5-dimethyl-15-oxo-11-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-trien-12-yl] hexadecanoate

[(1R,6S)-5,5-dimethyl-15-oxo-11-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-trien-12-yl] hexadecanoate (PubChem CID 46211335) has the molecular formula C36H56O4 and a molecular weight of 552.84 g/mol. Its IUPAC name is [(1R,6S)-5,5-dimethyl-15-oxo-11-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-trien-12-yl] hexadecanoate.

Molecular Properties

Compound Name[(1R,6S)-5,5-dimethyl-15-oxo-11-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-trien-12-yl] hexadecanoate
PubChem CID46211335
Molecular FormulaC36H56O4
Molecular Weight552.84 g/mol
Exact Mass552.42
IUPAC Name[(1R,6S)-5,5-dimethyl-15-oxo-11-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-trien-12-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)Oc1c(C(C)C)cc2c3c1OC(=O)[C@@]31CCCC(C)(C)[C@@H]1CC2
InChIInChI=1S/C36H56O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-20-30(37)39-32-28(26(2)3)25-27-21-22-29-35(4,5)23-19-24-36(29)31(27)33(32)40-34(36)38/h25-26,29H,6-24H2,1-5H3/t29-,36+/m0/s1
InChIKeyBXAXNGNGEYVGOO-RHBXAEEVSA-N
XLogP10.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.84
LogP ≤ 510.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,6S)-5,5-dimethyl-15-oxo-11-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-trien-12-yl] hexadecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,6S)-5,5-dimethyl-15-oxo-11-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-trien-12-yl] hexadecanoate?
The IUPAC name of [(1R,6S)-5,5-dimethyl-15-oxo-11-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-trien-12-yl] hexadecanoate (CID 46211335) is [(1R,6S)-5,5-dimethyl-15-oxo-11-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-trien-12-yl] hexadecanoate.
What is the SMILES notation for [(1R,6S)-5,5-dimethyl-15-oxo-11-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-trien-12-yl] hexadecanoate?
The canonical SMILES for [(1R,6S)-5,5-dimethyl-15-oxo-11-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-trien-12-yl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)Oc1c(C(C)C)cc2c3c1OC(=O)[C@@]31CCCC(C)(C)[C@@H]1CC2.
What is the InChIKey of [(1R,6S)-5,5-dimethyl-15-oxo-11-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-trien-12-yl] hexadecanoate?
The InChIKey is BXAXNGNGEYVGOO-RHBXAEEVSA-N. The full InChI is InChI=1S/C36H56O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-20-30(37)39-32-28(26(2)3)25-27-21-22-29-35(4,5)23-19-24-36(29)31(27)33(32)40-34(36)38/h25-26,29H,6-24H2,1-5H3/t29-,36+/m0/s1.
What are the key properties of [(1R,6S)-5,5-dimethyl-15-oxo-11-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-trien-12-yl] hexadecanoate?
[(1R,6S)-5,5-dimethyl-15-oxo-11-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-trien-12-yl] hexadecanoate has a molecular weight of 552.84 g/mol, XLogP of 10.13, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6S)-5,5-dimethyl-15-oxo-11-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-trien-12-yl] hexadecanoate is sourced from PubChem (CID 46211335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).