[(1R,2E,5S,6E,10E,12Z,14R)-14-acetyloxy-5-hydroxy-2,6,10-trimethyl-13-propan-2-ylcyclotetradeca-2,6,10,12-tetraen-1-yl] acetate

C24H36O5 — CID 24801759

IUPAC[(1R,2E,5S,6E,10E,12Z,14R)-14-acetyloxy-5-hydroxy-2,6,10-trimethyl-13-propan-2-ylcyclotetradeca-2,6,10,12-tetraen-1-yl] acetate
SMILESCC(=O)O[C@@H]1/C(C)=C/C[C@H](O)/C(C)=C/CC/C(C)=C/C=C(\C(C)C)[C@H]1OC(C)=O
InChIInChI=1S/C24H36O5/c1-15(2)21-13-11-16(3)9-8-10-17(4)22(27)14-12-18(5)23(28-19(6)25)24(21)29-20(7)26/h10-13,15,22-24,27H,8-9,14H2,1-7H3/b16-11+,17-10+,18-12+,21-13+/t22-,23+,24+/m0/s1
InChIKeyBEGZWCKKXIZDII-VXPFDZKASA-N
MW404.55 g/mol
LogP4.82
Rot. Bonds3

About [(1R,2E,5S,6E,10E,12Z,14R)-14-acetyloxy-5-hydroxy-2,6,10-trimethyl-13-propan-2-ylcyclotetradeca-2,6,10,12-tetraen-1-yl] acetate

[(1R,2E,5S,6E,10E,12Z,14R)-14-acetyloxy-5-hydroxy-2,6,10-trimethyl-13-propan-2-ylcyclotetradeca-2,6,10,12-tetraen-1-yl] acetate (PubChem CID 24801759) has the molecular formula C24H36O5 and a molecular weight of 404.55 g/mol. Its IUPAC name is [(1R,2E,5S,6E,10E,12Z,14R)-14-acetyloxy-5-hydroxy-2,6,10-trimethyl-13-propan-2-ylcyclotetradeca-2,6,10,12-tetraen-1-yl] acetate.

Molecular Properties

Compound Name[(1R,2E,5S,6E,10E,12Z,14R)-14-acetyloxy-5-hydroxy-2,6,10-trimethyl-13-propan-2-ylcyclotetradeca-2,6,10,12-tetraen-1-yl] acetate
PubChem CID24801759
Molecular FormulaC24H36O5
Molecular Weight404.55 g/mol
Exact Mass404.26
IUPAC Name[(1R,2E,5S,6E,10E,12Z,14R)-14-acetyloxy-5-hydroxy-2,6,10-trimethyl-13-propan-2-ylcyclotetradeca-2,6,10,12-tetraen-1-yl] acetate
SMILESCC(=O)O[C@@H]1/C(C)=C/C[C@H](O)/C(C)=C/CC/C(C)=C/C=C(\C(C)C)[C@H]1OC(C)=O
InChIInChI=1S/C24H36O5/c1-15(2)21-13-11-16(3)9-8-10-17(4)22(27)14-12-18(5)23(28-19(6)25)24(21)29-20(7)26/h10-13,15,22-24,27H,8-9,14H2,1-7H3/b16-11+,17-10+,18-12+,21-13+/t22-,23+,24+/m0/s1
InChIKeyBEGZWCKKXIZDII-VXPFDZKASA-N
XLogP4.82
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,2E,5S,6E,10E,12Z,14R)-14-acetyloxy-5-hydroxy-2,6,10-trimethyl-13-propan-2-ylcyclotetradeca-2,6,10,12-tetraen-1-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2E,5S,6E,10E,12Z,14R)-14-acetyloxy-5-hydroxy-2,6,10-trimethyl-13-propan-2-ylcyclotetradeca-2,6,10,12-tetraen-1-yl] acetate?
The IUPAC name of [(1R,2E,5S,6E,10E,12Z,14R)-14-acetyloxy-5-hydroxy-2,6,10-trimethyl-13-propan-2-ylcyclotetradeca-2,6,10,12-tetraen-1-yl] acetate (CID 24801759) is [(1R,2E,5S,6E,10E,12Z,14R)-14-acetyloxy-5-hydroxy-2,6,10-trimethyl-13-propan-2-ylcyclotetradeca-2,6,10,12-tetraen-1-yl] acetate.
What is the SMILES notation for [(1R,2E,5S,6E,10E,12Z,14R)-14-acetyloxy-5-hydroxy-2,6,10-trimethyl-13-propan-2-ylcyclotetradeca-2,6,10,12-tetraen-1-yl] acetate?
The canonical SMILES for [(1R,2E,5S,6E,10E,12Z,14R)-14-acetyloxy-5-hydroxy-2,6,10-trimethyl-13-propan-2-ylcyclotetradeca-2,6,10,12-tetraen-1-yl] acetate is CC(=O)O[C@@H]1/C(C)=C/C[C@H](O)/C(C)=C/CC/C(C)=C/C=C(\C(C)C)[C@H]1OC(C)=O.
What is the InChIKey of [(1R,2E,5S,6E,10E,12Z,14R)-14-acetyloxy-5-hydroxy-2,6,10-trimethyl-13-propan-2-ylcyclotetradeca-2,6,10,12-tetraen-1-yl] acetate?
The InChIKey is BEGZWCKKXIZDII-VXPFDZKASA-N. The full InChI is InChI=1S/C24H36O5/c1-15(2)21-13-11-16(3)9-8-10-17(4)22(27)14-12-18(5)23(28-19(6)25)24(21)29-20(7)26/h10-13,15,22-24,27H,8-9,14H2,1-7H3/b16-11+,17-10+,18-12+,21-13+/t22-,23+,24+/m0/s1.
What are the key properties of [(1R,2E,5S,6E,10E,12Z,14R)-14-acetyloxy-5-hydroxy-2,6,10-trimethyl-13-propan-2-ylcyclotetradeca-2,6,10,12-tetraen-1-yl] acetate?
[(1R,2E,5S,6E,10E,12Z,14R)-14-acetyloxy-5-hydroxy-2,6,10-trimethyl-13-propan-2-ylcyclotetradeca-2,6,10,12-tetraen-1-yl] acetate has a molecular weight of 404.55 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2E,5S,6E,10E,12Z,14R)-14-acetyloxy-5-hydroxy-2,6,10-trimethyl-13-propan-2-ylcyclotetradeca-2,6,10,12-tetraen-1-yl] acetate is sourced from PubChem (CID 24801759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).