[(1R,2E,6E,10S,11E,13S)-13-hydroxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-yl] acetate

C22H36O3 — CID 15674656

IUPAC[(1R,2E,6E,10S,11E,13S)-13-hydroxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-yl] acetate
SMILESCC(=O)O[C@H]1/C=C(/C)CC/C=C(\C)CC[C@@H](C(C)C)/C=C/[C@@](C)(O)C1
InChIInChI=1S/C22H36O3/c1-16(2)20-11-10-17(3)8-7-9-18(4)14-21(25-19(5)23)15-22(6,24)13-12-20/h8,12-14,16,20-21,24H,7,9-11,15H2,1-6H3/b13-12+,17-8+,18-14-/t20-,21+,22-/m1/s1
InChIKeyBKJINAIBPPZCQQ-ZVBZYFGASA-N
MW348.53 g/mol
LogP5.35
Rot. Bonds2

About [(1R,2E,6E,10S,11E,13S)-13-hydroxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-yl] acetate

[(1R,2E,6E,10S,11E,13S)-13-hydroxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-yl] acetate (PubChem CID 15674656) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is [(1R,2E,6E,10S,11E,13S)-13-hydroxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-yl] acetate.

Molecular Properties

Compound Name[(1R,2E,6E,10S,11E,13S)-13-hydroxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-yl] acetate
PubChem CID15674656
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name[(1R,2E,6E,10S,11E,13S)-13-hydroxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-yl] acetate
SMILESCC(=O)O[C@H]1/C=C(/C)CC/C=C(\C)CC[C@@H](C(C)C)/C=C/[C@@](C)(O)C1
InChIInChI=1S/C22H36O3/c1-16(2)20-11-10-17(3)8-7-9-18(4)14-21(25-19(5)23)15-22(6,24)13-12-20/h8,12-14,16,20-21,24H,7,9-11,15H2,1-6H3/b13-12+,17-8+,18-14-/t20-,21+,22-/m1/s1
InChIKeyBKJINAIBPPZCQQ-ZVBZYFGASA-N
XLogP5.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2E,6E,10S,11E,13S)-13-hydroxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-yl] acetate?
The IUPAC name of [(1R,2E,6E,10S,11E,13S)-13-hydroxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-yl] acetate (CID 15674656) is [(1R,2E,6E,10S,11E,13S)-13-hydroxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-yl] acetate.
What is the SMILES notation for [(1R,2E,6E,10S,11E,13S)-13-hydroxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-yl] acetate?
The canonical SMILES for [(1R,2E,6E,10S,11E,13S)-13-hydroxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-yl] acetate is CC(=O)O[C@H]1/C=C(/C)CC/C=C(\C)CC[C@@H](C(C)C)/C=C/[C@@](C)(O)C1.
What is the InChIKey of [(1R,2E,6E,10S,11E,13S)-13-hydroxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-yl] acetate?
The InChIKey is BKJINAIBPPZCQQ-ZVBZYFGASA-N. The full InChI is InChI=1S/C22H36O3/c1-16(2)20-11-10-17(3)8-7-9-18(4)14-21(25-19(5)23)15-22(6,24)13-12-20/h8,12-14,16,20-21,24H,7,9-11,15H2,1-6H3/b13-12+,17-8+,18-14-/t20-,21+,22-/m1/s1.
What are the key properties of [(1R,2E,6E,10S,11E,13S)-13-hydroxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-yl] acetate?
[(1R,2E,6E,10S,11E,13S)-13-hydroxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-yl] acetate has a molecular weight of 348.53 g/mol, XLogP of 5.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2E,6E,10S,11E,13S)-13-hydroxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-yl] acetate is sourced from PubChem (CID 15674656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).