[(1S,2R,3Z,5E,7R,10E,14R)-7-hydroxy-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-3,5,10-trien-2-yl] acetate

C22H34O4 — CID 162920375

IUPAC[(1S,2R,3Z,5E,7R,10E,14R)-7-hydroxy-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-3,5,10-trien-2-yl] acetate
SMILESCC(=O)O[C@@H]1/C=C(C(C)C)\C=C\[C@](C)(O)CC/C=C(/C)CC[C@H]2O[C@]12C
InChIInChI=1S/C22H34O4/c1-15(2)18-11-13-21(5,24)12-7-8-16(3)9-10-19-22(6,26-19)20(14-18)25-17(4)23/h8,11,13-15,19-20,24H,7,9-10,12H2,1-6H3/b13-11+,16-8-,18-14+/t19-,20-,21-,22+/m1/s1
InChIKeyHVKLCFQGBOCFBB-SQMDKHDFSA-N
MW362.51 g/mol
LogP4.49
Rot. Bonds2

About [(1S,2R,3Z,5E,7R,10E,14R)-7-hydroxy-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-3,5,10-trien-2-yl] acetate

[(1S,2R,3Z,5E,7R,10E,14R)-7-hydroxy-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-3,5,10-trien-2-yl] acetate (PubChem CID 162920375) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is [(1S,2R,3Z,5E,7R,10E,14R)-7-hydroxy-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-3,5,10-trien-2-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,3Z,5E,7R,10E,14R)-7-hydroxy-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-3,5,10-trien-2-yl] acetate
PubChem CID162920375
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name[(1S,2R,3Z,5E,7R,10E,14R)-7-hydroxy-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-3,5,10-trien-2-yl] acetate
SMILESCC(=O)O[C@@H]1/C=C(C(C)C)\C=C\[C@](C)(O)CC/C=C(/C)CC[C@H]2O[C@]12C
InChIInChI=1S/C22H34O4/c1-15(2)18-11-13-21(5,24)12-7-8-16(3)9-10-19-22(6,26-19)20(14-18)25-17(4)23/h8,11,13-15,19-20,24H,7,9-10,12H2,1-6H3/b13-11+,16-8-,18-14+/t19-,20-,21-,22+/m1/s1
InChIKeyHVKLCFQGBOCFBB-SQMDKHDFSA-N
XLogP4.49
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,2R,3Z,5E,7R,10E,14R)-7-hydroxy-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-3,5,10-trien-2-yl] acetate with MolForge

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(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,17R,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10,14,20-tetrahydroxy-7,13,15,17,21-pentamethyl-1-oxacyclodocosa-3,5,11-trien-2-one
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(3Z,5E,7R,8S,10S,11Z,13S,14R,15S,16Z,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10,14,20-tetrahydroxy-7,13,15,21-tetramethyl-1-oxacyclodocosa-3,5,11,16-tetraen-2-one
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(3E,5E,7R,8S,10S,11Z,13S,14R,15S,16Z,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10,14,20-tetrahydroxy-7,13,15,21-tetramethyl-1-oxacyclodocosa-3,5,11,16-tetraen-2-one
CID 16733270
(3Z,5E,7R,8S,10R,11Z,13S,14R,15S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10,14,20-tetrahydroxy-7,13,15,21-tetramethyl-1-oxacyclodocosa-3,5,11-trien-2-one
CID 44431124
(3Z,5E,7R,8S,10R,11Z,13S,14R,15S,17S,20R,21S,22S)-22-[(2S,3Z)-hexa-3,5-dien-2-yl]-8,10,14,20-tetrahydroxy-7,13,15,17,21-pentamethyl-1-oxacyclodocosa-3,5,11-trien-2-one
CID 44431125
Cladobotric acid A
CID 11668750

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3Z,5E,7R,10E,14R)-7-hydroxy-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-3,5,10-trien-2-yl] acetate?
The IUPAC name of [(1S,2R,3Z,5E,7R,10E,14R)-7-hydroxy-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-3,5,10-trien-2-yl] acetate (CID 162920375) is [(1S,2R,3Z,5E,7R,10E,14R)-7-hydroxy-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-3,5,10-trien-2-yl] acetate.
What is the SMILES notation for [(1S,2R,3Z,5E,7R,10E,14R)-7-hydroxy-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-3,5,10-trien-2-yl] acetate?
The canonical SMILES for [(1S,2R,3Z,5E,7R,10E,14R)-7-hydroxy-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-3,5,10-trien-2-yl] acetate is CC(=O)O[C@@H]1/C=C(C(C)C)\C=C\[C@](C)(O)CC/C=C(/C)CC[C@H]2O[C@]12C.
What is the InChIKey of [(1S,2R,3Z,5E,7R,10E,14R)-7-hydroxy-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-3,5,10-trien-2-yl] acetate?
The InChIKey is HVKLCFQGBOCFBB-SQMDKHDFSA-N. The full InChI is InChI=1S/C22H34O4/c1-15(2)18-11-13-21(5,24)12-7-8-16(3)9-10-19-22(6,26-19)20(14-18)25-17(4)23/h8,11,13-15,19-20,24H,7,9-10,12H2,1-6H3/b13-11+,16-8-,18-14+/t19-,20-,21-,22+/m1/s1.
What are the key properties of [(1S,2R,3Z,5E,7R,10E,14R)-7-hydroxy-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-3,5,10-trien-2-yl] acetate?
[(1S,2R,3Z,5E,7R,10E,14R)-7-hydroxy-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-3,5,10-trien-2-yl] acetate has a molecular weight of 362.51 g/mol, XLogP of 4.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3Z,5E,7R,10E,14R)-7-hydroxy-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-3,5,10-trien-2-yl] acetate is sourced from PubChem (CID 162920375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).