[(1R,2R,4R,5R,6R,9R,12S)-12-hydroxy-6,9-dimethyl-3-oxo-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-13(16)-en-4-yl] acetate

C22H32O5 — CID 51693541

IUPAC[(1R,2R,4R,5R,6R,9R,12S)-12-hydroxy-6,9-dimethyl-3-oxo-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-13(16)-en-4-yl] acetate
SMILESCC(=O)O[C@H]1C(=O)[C@H]2[C@H]3OCC4=C3[C@@](C)(CC[C@@H]4O)CC[C@]2(C)[C@H]1C(C)C
InChIInChI=1S/C22H32O5/c1-11(2)15-20(27-12(3)23)18(25)17-19-16-13(10-26-19)14(24)6-7-21(16,4)8-9-22(15,17)5/h11,14-15,17,19-20,24H,6-10H2,1-5H3/t14-,15-,17-,19-,20+,21-,22+/m0/s1
InChIKeyNGFGTILXQGWJEE-MOLXOCCSSA-N
MW376.49 g/mol
LogP3.05
Rot. Bonds2

About [(1R,2R,4R,5R,6R,9R,12S)-12-hydroxy-6,9-dimethyl-3-oxo-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-13(16)-en-4-yl] acetate

[(1R,2R,4R,5R,6R,9R,12S)-12-hydroxy-6,9-dimethyl-3-oxo-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-13(16)-en-4-yl] acetate (PubChem CID 51693541) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is [(1R,2R,4R,5R,6R,9R,12S)-12-hydroxy-6,9-dimethyl-3-oxo-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-13(16)-en-4-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,4R,5R,6R,9R,12S)-12-hydroxy-6,9-dimethyl-3-oxo-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-13(16)-en-4-yl] acetate
PubChem CID51693541
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name[(1R,2R,4R,5R,6R,9R,12S)-12-hydroxy-6,9-dimethyl-3-oxo-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-13(16)-en-4-yl] acetate
SMILESCC(=O)O[C@H]1C(=O)[C@H]2[C@H]3OCC4=C3[C@@](C)(CC[C@@H]4O)CC[C@]2(C)[C@H]1C(C)C
InChIInChI=1S/C22H32O5/c1-11(2)15-20(27-12(3)23)18(25)17-19-16-13(10-26-19)14(24)6-7-21(16,4)8-9-22(15,17)5/h11,14-15,17,19-20,24H,6-10H2,1-5H3/t14-,15-,17-,19-,20+,21-,22+/m0/s1
InChIKeyNGFGTILXQGWJEE-MOLXOCCSSA-N
XLogP3.05
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,2R,4R,5R,6R,9R,12S)-12-hydroxy-6,9-dimethyl-3-oxo-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-13(16)-en-4-yl] acetate with MolForge

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Related Compounds

[(4R,5R,6R,9R,12R)-12-hydroxy-6,9-dimethyl-3,14-dioxo-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-1,13(16)-dien-4-yl] acetate
CID 11984022
3,4,12-trihydroxy-6,9-dimethyl-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-13(16)-en-14-one
CID 162862061
[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-4,17-dioxo-2,3,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate
CID 91450103
(2-oxo-4-propan-2-ylazetidin-3-yl) acetate
CID 22382233
(8,8-dimethyl-2-oxo-3a,4,5,6,7,8b-hexahydro-3H-indeno[1,2-b]furan-5-yl) acetate
CID 613722
[(3Z,3aR,4R,7aS)-3-(1-acetyloxyethylidene)-7a-methyl-5-oxo-3a,4-dihydro-1-benzofuran-4-yl] acetate
CID 102345881
[(2R,5S,9R)-9-acetyloxy-2,5-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
CID 163054061
[(3S,5R,8S,9S,10S,11S,13S,14S)-11-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 22211668
(2,9,10-triacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-13-tricyclo[9.3.1.03,8]pentadec-11-enyl) acetate
CID 78146447
[(4aR,4bR,6S,7S,8aR,9S,10aR)-6-hydroxy-1,1-dimethyl-5,8-dioxo-7-propan-2-yl-3,4,4a,4b,6,7,8a,9,10,10a-decahydro-2H-phenanthren-9-yl] acetate
CID 11908425
[(4R,7S,8S,10R)-4,6,6,10-tetramethyl-2-oxo-3-oxatricyclo[5.3.1.04,11]undec-1(11)-en-8-yl] acetate
CID 637046
[(2S,4R,5R,5aR,8S,9aR,10S,10aS)-4,5,10-triacetyloxy-8-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-2-yl] acetate
CID 5321784

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4R,5R,6R,9R,12S)-12-hydroxy-6,9-dimethyl-3-oxo-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-13(16)-en-4-yl] acetate?
The IUPAC name of [(1R,2R,4R,5R,6R,9R,12S)-12-hydroxy-6,9-dimethyl-3-oxo-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-13(16)-en-4-yl] acetate (CID 51693541) is [(1R,2R,4R,5R,6R,9R,12S)-12-hydroxy-6,9-dimethyl-3-oxo-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-13(16)-en-4-yl] acetate.
What is the SMILES notation for [(1R,2R,4R,5R,6R,9R,12S)-12-hydroxy-6,9-dimethyl-3-oxo-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-13(16)-en-4-yl] acetate?
The canonical SMILES for [(1R,2R,4R,5R,6R,9R,12S)-12-hydroxy-6,9-dimethyl-3-oxo-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-13(16)-en-4-yl] acetate is CC(=O)O[C@H]1C(=O)[C@H]2[C@H]3OCC4=C3[C@@](C)(CC[C@@H]4O)CC[C@]2(C)[C@H]1C(C)C.
What is the InChIKey of [(1R,2R,4R,5R,6R,9R,12S)-12-hydroxy-6,9-dimethyl-3-oxo-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-13(16)-en-4-yl] acetate?
The InChIKey is NGFGTILXQGWJEE-MOLXOCCSSA-N. The full InChI is InChI=1S/C22H32O5/c1-11(2)15-20(27-12(3)23)18(25)17-19-16-13(10-26-19)14(24)6-7-21(16,4)8-9-22(15,17)5/h11,14-15,17,19-20,24H,6-10H2,1-5H3/t14-,15-,17-,19-,20+,21-,22+/m0/s1.
What are the key properties of [(1R,2R,4R,5R,6R,9R,12S)-12-hydroxy-6,9-dimethyl-3-oxo-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-13(16)-en-4-yl] acetate?
[(1R,2R,4R,5R,6R,9R,12S)-12-hydroxy-6,9-dimethyl-3-oxo-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-13(16)-en-4-yl] acetate has a molecular weight of 376.49 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4R,5R,6R,9R,12S)-12-hydroxy-6,9-dimethyl-3-oxo-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-13(16)-en-4-yl] acetate is sourced from PubChem (CID 51693541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).