[(1R,2R,5S,6R,7R,8R,9R,10S)-5,9-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadeca-3,12-dien-10-yl] acetate

C22H34O5 — CID 162861523

IUPAC[(1R,2R,5S,6R,7R,8R,9R,10S)-5,9-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadeca-3,12-dien-10-yl] acetate
SMILESCC(=O)O[C@H]1CC=C(C)C[C@H]2O[C@H]([C@H]3[C@@H]2C(C)=C[C@@H](O)[C@@H]3C(C)C)[C@]1(C)O
InChIInChI=1S/C22H34O5/c1-11(2)18-15(24)10-13(4)19-16-9-12(3)7-8-17(26-14(5)23)22(6,25)21(27-16)20(18)19/h7,10-11,15-21,24-25H,8-9H2,1-6H3/t15-,16-,17+,18+,19-,20-,21-,22-/m1/s1
InChIKeyFNKJUTFXJWBXIE-NBWOUMIXSA-N
MW378.51 g/mol
LogP3.00
Rot. Bonds2

About [(1R,2R,5S,6R,7R,8R,9R,10S)-5,9-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadeca-3,12-dien-10-yl] acetate

[(1R,2R,5S,6R,7R,8R,9R,10S)-5,9-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadeca-3,12-dien-10-yl] acetate (PubChem CID 162861523) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is [(1R,2R,5S,6R,7R,8R,9R,10S)-5,9-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadeca-3,12-dien-10-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,5S,6R,7R,8R,9R,10S)-5,9-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadeca-3,12-dien-10-yl] acetate
PubChem CID162861523
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Name[(1R,2R,5S,6R,7R,8R,9R,10S)-5,9-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadeca-3,12-dien-10-yl] acetate
SMILESCC(=O)O[C@H]1CC=C(C)C[C@H]2O[C@H]([C@H]3[C@@H]2C(C)=C[C@@H](O)[C@@H]3C(C)C)[C@]1(C)O
InChIInChI=1S/C22H34O5/c1-11(2)18-15(24)10-13(4)19-16-9-12(3)7-8-17(26-14(5)23)22(6,25)21(27-16)20(18)19/h7,10-11,15-21,24-25H,8-9H2,1-6H3/t15-,16-,17+,18+,19-,20-,21-,22-/m1/s1
InChIKeyFNKJUTFXJWBXIE-NBWOUMIXSA-N
XLogP3.00
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,2R,5S,6R,7R,8R,9R,10S)-5,9-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadeca-3,12-dien-10-yl] acetate with MolForge

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Related Compounds

[(1R,2R,5S,6R,7S,8R,9R,10S,12Z)-5-acetyloxy-9-hydroxy-6-(2-hydroxypropan-2-yl)-3,9,13-trimethyl-15-oxatricyclo[6.6.1.02,7]pentadeca-3,12-dien-10-yl] acetate
CID 102458565
[(1R,2R,6R,7R,8R,9R,10S,12Z)-9-hydroxy-6-[(2R)-1-hydroxypropan-2-yl]-3,9,13-trimethyl-15-oxatricyclo[6.6.1.02,7]pentadeca-3,12-dien-10-yl] acetate
CID 102259893
[(1R,2R,5R,6R,7S,8R,9R,10S)-5-acetyloxy-6-(2-acetyloxypropan-2-yl)-9-hydroxy-9,13-dimethyl-3-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-10-yl] acetate
CID 163023898
[(1R,2R,5R,6R,7S,8R,9R,10S,12Z)-5-acetyloxy-6-(2-acetyloxypropan-2-yl)-9-hydroxy-9,13-dimethyl-3-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-10-yl] acetate
CID 102458559
[5-acetyloxy-6-(2-acetyloxypropan-2-yl)-9-hydroxy-9,13-dimethyl-3-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-10-yl] acetate
CID 78077303
(9,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl) acetate
CID 14061136
[(1R,2R,3R,7S,8R,10S,11S,14R)-10,14-dihydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate
CID 134762171
[(1R,2R,5S,6R,7R,8R,9R,12S,13S)-12,13-dihydroxy-5-methoxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-9-yl] acetate
CID 163113463
[(1S,2R,4R,5S,6R,7R,8R,9R,12E)-4,5-diacetyloxy-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-9-yl] butanoate
CID 162967461
[(1R,2R,3S,5S,8R,9R,12R,13R,14S)-12-acetyloxy-13-(2-acetyloxypropan-2-yl)-5-hydroxy-2,10-dimethyl-6-methylidene-15,16-dioxatetracyclo[6.6.1.12,5.09,14]hexadec-10-en-3-yl] acetate
CID 71467208
[(1R,2R,3S,4R,6E,10R)-2-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] acetate
CID 163067799
[6-(1-butanoyloxypropan-2-yl)-9,12-dihydroxy-3,9-dimethyl-13-methylidene-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl] 2-acetyloxybutanoate
CID 163148488

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5S,6R,7R,8R,9R,10S)-5,9-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadeca-3,12-dien-10-yl] acetate?
The IUPAC name of [(1R,2R,5S,6R,7R,8R,9R,10S)-5,9-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadeca-3,12-dien-10-yl] acetate (CID 162861523) is [(1R,2R,5S,6R,7R,8R,9R,10S)-5,9-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadeca-3,12-dien-10-yl] acetate.
What is the SMILES notation for [(1R,2R,5S,6R,7R,8R,9R,10S)-5,9-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadeca-3,12-dien-10-yl] acetate?
The canonical SMILES for [(1R,2R,5S,6R,7R,8R,9R,10S)-5,9-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadeca-3,12-dien-10-yl] acetate is CC(=O)O[C@H]1CC=C(C)C[C@H]2O[C@H]([C@H]3[C@@H]2C(C)=C[C@@H](O)[C@@H]3C(C)C)[C@]1(C)O.
What is the InChIKey of [(1R,2R,5S,6R,7R,8R,9R,10S)-5,9-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadeca-3,12-dien-10-yl] acetate?
The InChIKey is FNKJUTFXJWBXIE-NBWOUMIXSA-N. The full InChI is InChI=1S/C22H34O5/c1-11(2)18-15(24)10-13(4)19-16-9-12(3)7-8-17(26-14(5)23)22(6,25)21(27-16)20(18)19/h7,10-11,15-21,24-25H,8-9H2,1-6H3/t15-,16-,17+,18+,19-,20-,21-,22-/m1/s1.
What are the key properties of [(1R,2R,5S,6R,7R,8R,9R,10S)-5,9-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadeca-3,12-dien-10-yl] acetate?
[(1R,2R,5S,6R,7R,8R,9R,10S)-5,9-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadeca-3,12-dien-10-yl] acetate has a molecular weight of 378.51 g/mol, XLogP of 3.00, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5S,6R,7R,8R,9R,10S)-5,9-dihydroxy-3,9,13-trimethyl-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadeca-3,12-dien-10-yl] acetate is sourced from PubChem (CID 162861523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).