[(3S)-5-[(1R,2R,5R,7R,10R,11R)-10-hydroxy-2,5,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-yl]-2-methylpent-1-en-3-yl] acetate

C22H36O4 — CID 163089373

IUPAC[(3S)-5-[(1R,2R,5R,7R,10R,11R)-10-hydroxy-2,5,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-yl]-2-methylpent-1-en-3-yl] acetate
SMILESC=C(C)[C@H](CC[C@]1(C)CC[C@@]2(C)O[C@@H]2CC[C@@](C)(O)[C@@H]2C[C@H]21)OC(C)=O
InChIInChI=1S/C22H36O4/c1-14(2)18(25-15(3)23)7-9-20(4)11-12-22(6)19(26-22)8-10-21(5,24)17-13-16(17)20/h16-19,24H,1,7-13H2,2-6H3/t16-,17-,18+,19-,20-,21-,22-/m1/s1
InChIKeyZCTJZPAETZSAKN-CYDYRLPTSA-N
MW364.53 g/mol
LogP4.40
Rot. Bonds5

About [(3S)-5-[(1R,2R,5R,7R,10R,11R)-10-hydroxy-2,5,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-yl]-2-methylpent-1-en-3-yl] acetate

[(3S)-5-[(1R,2R,5R,7R,10R,11R)-10-hydroxy-2,5,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-yl]-2-methylpent-1-en-3-yl] acetate (PubChem CID 163089373) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is [(3S)-5-[(1R,2R,5R,7R,10R,11R)-10-hydroxy-2,5,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-yl]-2-methylpent-1-en-3-yl] acetate.

Molecular Properties

Compound Name[(3S)-5-[(1R,2R,5R,7R,10R,11R)-10-hydroxy-2,5,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-yl]-2-methylpent-1-en-3-yl] acetate
PubChem CID163089373
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name[(3S)-5-[(1R,2R,5R,7R,10R,11R)-10-hydroxy-2,5,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-yl]-2-methylpent-1-en-3-yl] acetate
SMILESC=C(C)[C@H](CC[C@]1(C)CC[C@@]2(C)O[C@@H]2CC[C@@](C)(O)[C@@H]2C[C@H]21)OC(C)=O
InChIInChI=1S/C22H36O4/c1-14(2)18(25-15(3)23)7-9-20(4)11-12-22(6)19(26-22)8-10-21(5,24)17-13-16(17)20/h16-19,24H,1,7-13H2,2-6H3/t16-,17-,18+,19-,20-,21-,22-/m1/s1
InChIKeyZCTJZPAETZSAKN-CYDYRLPTSA-N
XLogP4.40
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 54.40
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 [(3S)-5-[(1R,2R,5R,7R,10R,11R)-10-hydroxy-2,5,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-yl]-2-methylpent-1-en-3-yl] acetate with MolForge

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Related Compounds

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Pacificin E
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[(4S)-6-acetyloxy-4-(2-hydroxypropan-2-yl)-7-methylidenecyclodecyl]methyl acetate
CID 162820367
[(9S)-6-(hydroxymethyl)-9-(2-hydroxypropan-2-yl)-2-methylidenecyclodecyl] acetate
CID 162820496
[(3S)-5-[(1R,2S,5E,9R,10R)-9-hydroxy-2,5,9-trimethyl-2-bicyclo[8.1.0]undec-5-enyl]-2-methylpent-1-en-3-yl] acetate
CID 163004806
[5-[(1S,2S,5S,7S,10S,11S)-10-hydroxy-2,5,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-yl]-2-methylpent-1-en-3-yl] acetate
CID 16744319
[(3S)-5-[(1S,2R,5Z,9S,10S)-9-hydroxy-2,5,9-trimethyl-2-bicyclo[8.1.0]undec-5-enyl]-2-methylpent-1-en-3-yl] acetate
CID 163004805
(1S,2S,5S,7S,10S,11S)-10-[(3S)-3-hydroperoxy-4-methylpent-4-enyl]-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol
CID 163049414
(1S,2S,5S,7S,10S,11S)-10-[(3R)-3-hydroperoxy-4-methylpent-4-enyl]-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol
CID 163049415
(1S,2S,5S,7S,10S,11S)-10-[(3R)-3-hydroxy-4-methylpent-4-enyl]-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol
CID 163049528
(1S,2S,5S,7S,10S,11S)-10-[(3S)-3-hydroxy-4-methylpent-4-enyl]-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol
CID 163049529
[(3R)-5-[(1S,2S,5S,7S,10S,11S)-10-hydroxy-2,5,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-yl]-2-methylpent-1-en-3-yl] acetate
CID 163089372

Frequently Asked Questions

What is the IUPAC name of [(3S)-5-[(1R,2R,5R,7R,10R,11R)-10-hydroxy-2,5,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-yl]-2-methylpent-1-en-3-yl] acetate?
The IUPAC name of [(3S)-5-[(1R,2R,5R,7R,10R,11R)-10-hydroxy-2,5,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-yl]-2-methylpent-1-en-3-yl] acetate (CID 163089373) is [(3S)-5-[(1R,2R,5R,7R,10R,11R)-10-hydroxy-2,5,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-yl]-2-methylpent-1-en-3-yl] acetate.
What is the SMILES notation for [(3S)-5-[(1R,2R,5R,7R,10R,11R)-10-hydroxy-2,5,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-yl]-2-methylpent-1-en-3-yl] acetate?
The canonical SMILES for [(3S)-5-[(1R,2R,5R,7R,10R,11R)-10-hydroxy-2,5,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-yl]-2-methylpent-1-en-3-yl] acetate is C=C(C)[C@H](CC[C@]1(C)CC[C@@]2(C)O[C@@H]2CC[C@@](C)(O)[C@@H]2C[C@H]21)OC(C)=O.
What is the InChIKey of [(3S)-5-[(1R,2R,5R,7R,10R,11R)-10-hydroxy-2,5,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-yl]-2-methylpent-1-en-3-yl] acetate?
The InChIKey is ZCTJZPAETZSAKN-CYDYRLPTSA-N. The full InChI is InChI=1S/C22H36O4/c1-14(2)18(25-15(3)23)7-9-20(4)11-12-22(6)19(26-22)8-10-21(5,24)17-13-16(17)20/h16-19,24H,1,7-13H2,2-6H3/t16-,17-,18+,19-,20-,21-,22-/m1/s1.
What are the key properties of [(3S)-5-[(1R,2R,5R,7R,10R,11R)-10-hydroxy-2,5,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-yl]-2-methylpent-1-en-3-yl] acetate?
[(3S)-5-[(1R,2R,5R,7R,10R,11R)-10-hydroxy-2,5,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-yl]-2-methylpent-1-en-3-yl] acetate has a molecular weight of 364.53 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-5-[(1R,2R,5R,7R,10R,11R)-10-hydroxy-2,5,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-yl]-2-methylpent-1-en-3-yl] acetate is sourced from PubChem (CID 163089373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).