[(1R,2R,5R,10S,12R)-1-hydroxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-8,13-dien-13-yl]methyl acetate

C22H32O4 — CID 163039443

IUPAC[(1R,2R,5R,10S,12R)-1-hydroxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-8,13-dien-13-yl]methyl acetate
SMILESCC(=O)OCC1=C[C@@]2(O)O[C@@H]1C[C@H]1C3=C(C(C)C)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C22H32O4/c1-13(2)16-6-7-20(4)8-9-21(5)17(19(16)20)10-18-15(12-25-14(3)23)11-22(21,24)26-18/h11,13,17-18,24H,6-10,12H2,1-5H3/t17-,18+,20+,21+,22+/m0/s1
InChIKeyWOKVOSAADLEXDD-OMTGHCCBSA-N
MW360.49 g/mol
LogP4.14
Rot. Bonds3

About [(1R,2R,5R,10S,12R)-1-hydroxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-8,13-dien-13-yl]methyl acetate

[(1R,2R,5R,10S,12R)-1-hydroxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-8,13-dien-13-yl]methyl acetate (PubChem CID 163039443) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is [(1R,2R,5R,10S,12R)-1-hydroxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-8,13-dien-13-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,2R,5R,10S,12R)-1-hydroxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-8,13-dien-13-yl]methyl acetate
PubChem CID163039443
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name[(1R,2R,5R,10S,12R)-1-hydroxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-8,13-dien-13-yl]methyl acetate
SMILESCC(=O)OCC1=C[C@@]2(O)O[C@@H]1C[C@H]1C3=C(C(C)C)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C22H32O4/c1-13(2)16-6-7-20(4)8-9-21(5)17(19(16)20)10-18-15(12-25-14(3)23)11-22(21,24)26-18/h11,13,17-18,24H,6-10,12H2,1-5H3/t17-,18+,20+,21+,22+/m0/s1
InChIKeyWOKVOSAADLEXDD-OMTGHCCBSA-N
XLogP4.14
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,2R,5R,10S,12R)-1-hydroxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-8,13-dien-13-yl]methyl acetate with MolForge

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Related Compounds

(1-hydroxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-8,13-dien-13-yl)methyl acetate
CID 163039442
13-(hydroxymethyl)-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8,13-trien-1-ol
CID 163104866
(2R,5S,10R,12R)-13-(hydroxymethyl)-8-(1-hydroxypropan-2-yl)-2,5-dimethyl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-6,8,13-trien-1-ol
CID 139583114
[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl acetate
CID 11435490
[(3aR,5aR,6R,10aS)-6-[tert-butyl(dimethyl)silyl]oxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]inden-8-yl]methanol
CID 10811991
(3aR,5aR,10aR)-3a,5a-dimethyl-1-propan-2-yl-3,4,5,9,10,10a-hexahydro-2H-cyclohepta[e]inden-6-one
CID 101056644
[(3aS,5aR,5bR,7aS,8R,9S,11aS,11bR,13aS)-9-acetyloxy-5a,5b,11a-trimethyl-1-propan-2-yl-8-propyl-3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-2H-cyclopenta[a]chrysen-3a-yl]methyl acetate
CID 153332627
[(1S,2R,5R,10R,11R,14R,16S,17R,20S,21S,22R)-11,16,21-trihydroxy-14-methoxy-2,5-dimethyl-8-propan-2-yl-15,19,23-trioxahexacyclo[18.2.1.02,10.05,9.013,22.016,21]tricosa-8,12-dien-17-yl] acetate
CID 162893794
[(1S,2R,5R,10R,11S,14R,16S,17R,20S,21S,22R)-11,16,21-trihydroxy-14-methoxy-2,5-dimethyl-8-propan-2-yl-15,19,23-trioxahexacyclo[18.2.1.02,10.05,9.013,22.016,21]tricosa-8,12-dien-17-yl] acetate
CID 162893793
(3aR,5aR,6S,10aS)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-6-ol
CID 101427434
[(6S,13S)-6-(acetyloxymethyl)-2,6-dimethyl-12-tetracyclo[11.2.1.01,10.02,7]hexadec-11-enyl]methyl acetate
CID 6711898
methyl (3aR,5aR,10aS)-3a,5a-dimethyl-6-oxo-1-propan-2-yl-3,4,5,10a-tetrahydro-2H-cyclohepta[e]indene-8-carboxylate
CID 11121010

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5R,10S,12R)-1-hydroxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-8,13-dien-13-yl]methyl acetate?
The IUPAC name of [(1R,2R,5R,10S,12R)-1-hydroxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-8,13-dien-13-yl]methyl acetate (CID 163039443) is [(1R,2R,5R,10S,12R)-1-hydroxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-8,13-dien-13-yl]methyl acetate.
What is the SMILES notation for [(1R,2R,5R,10S,12R)-1-hydroxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-8,13-dien-13-yl]methyl acetate?
The canonical SMILES for [(1R,2R,5R,10S,12R)-1-hydroxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-8,13-dien-13-yl]methyl acetate is CC(=O)OCC1=C[C@@]2(O)O[C@@H]1C[C@H]1C3=C(C(C)C)CC[C@]3(C)CC[C@]12C.
What is the InChIKey of [(1R,2R,5R,10S,12R)-1-hydroxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-8,13-dien-13-yl]methyl acetate?
The InChIKey is WOKVOSAADLEXDD-OMTGHCCBSA-N. The full InChI is InChI=1S/C22H32O4/c1-13(2)16-6-7-20(4)8-9-21(5)17(19(16)20)10-18-15(12-25-14(3)23)11-22(21,24)26-18/h11,13,17-18,24H,6-10,12H2,1-5H3/t17-,18+,20+,21+,22+/m0/s1.
What are the key properties of [(1R,2R,5R,10S,12R)-1-hydroxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-8,13-dien-13-yl]methyl acetate?
[(1R,2R,5R,10S,12R)-1-hydroxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-8,13-dien-13-yl]methyl acetate has a molecular weight of 360.49 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5R,10S,12R)-1-hydroxy-2,5-dimethyl-8-propan-2-yl-15-oxatetracyclo[10.2.1.02,10.05,9]pentadeca-8,13-dien-13-yl]methyl acetate is sourced from PubChem (CID 163039443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).