[(1R,2S,3R,6R)-6-hydroxy-2-(2-hydroxypropan-2-yl)-3-(2-methylbut-2-enoyloxy)-5,9-dimethylidenecyclodecyl] 2-methylbut-2-enoate

C25H38O6 — CID 91328741

IUPAC[(1R,2S,3R,6R)-6-hydroxy-2-(2-hydroxypropan-2-yl)-3-(2-methylbut-2-enoyloxy)-5,9-dimethylidenecyclodecyl] 2-methylbut-2-enoate
SMILESC=C1CC[C@@H](O)C(=C)C[C@@H](OC(=O)C(C)=CC)[C@@H](C(C)(C)O)[C@H](OC(=O)C(C)=CC)C1
InChIInChI=1S/C25H38O6/c1-9-16(4)23(27)30-20-13-15(3)11-12-19(26)18(6)14-21(22(20)25(7,8)29)31-24(28)17(5)10-2/h9-10,19-22,26,29H,3,6,11-14H2,1-2,4-5,7-8H3/t19-,20-,21-,22+/m1/s1
InChIKeyHYCPYZDVNOOMQI-YSFYHYPLSA-N
MW434.57 g/mol
LogP4.18
Rot. Bonds5

About [(1R,2S,3R,6R)-6-hydroxy-2-(2-hydroxypropan-2-yl)-3-(2-methylbut-2-enoyloxy)-5,9-dimethylidenecyclodecyl] 2-methylbut-2-enoate

[(1R,2S,3R,6R)-6-hydroxy-2-(2-hydroxypropan-2-yl)-3-(2-methylbut-2-enoyloxy)-5,9-dimethylidenecyclodecyl] 2-methylbut-2-enoate (PubChem CID 91328741) has the molecular formula C25H38O6 and a molecular weight of 434.57 g/mol. Its IUPAC name is [(1R,2S,3R,6R)-6-hydroxy-2-(2-hydroxypropan-2-yl)-3-(2-methylbut-2-enoyloxy)-5,9-dimethylidenecyclodecyl] 2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R,2S,3R,6R)-6-hydroxy-2-(2-hydroxypropan-2-yl)-3-(2-methylbut-2-enoyloxy)-5,9-dimethylidenecyclodecyl] 2-methylbut-2-enoate
PubChem CID91328741
Molecular FormulaC25H38O6
Molecular Weight434.57 g/mol
Exact Mass434.27
IUPAC Name[(1R,2S,3R,6R)-6-hydroxy-2-(2-hydroxypropan-2-yl)-3-(2-methylbut-2-enoyloxy)-5,9-dimethylidenecyclodecyl] 2-methylbut-2-enoate
SMILESC=C1CC[C@@H](O)C(=C)C[C@@H](OC(=O)C(C)=CC)[C@@H](C(C)(C)O)[C@H](OC(=O)C(C)=CC)C1
InChIInChI=1S/C25H38O6/c1-9-16(4)23(27)30-20-13-15(3)11-12-19(26)18(6)14-21(22(20)25(7,8)29)31-24(28)17(5)10-2/h9-10,19-22,26,29H,3,6,11-14H2,1-2,4-5,7-8H3/t19-,20-,21-,22+/m1/s1
InChIKeyHYCPYZDVNOOMQI-YSFYHYPLSA-N
XLogP4.18
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R,2S,3R,6R)-6-hydroxy-2-(2-hydroxypropan-2-yl)-3-(2-methylbut-2-enoyloxy)-5,9-dimethylidenecyclodecyl] 2-methylbut-2-enoate with MolForge

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Related Compounds

(3Z,5R,6S,7E,10S,12Z,15R,16E,19S,20R)-6,10,15-trihydroxy-20-[(2S,3S)-3-hydroxy-2-methylbutyl]-4,5,12,15,19-pentamethyl-1-oxacycloicosa-3,7,12,16-tetraene-2,14-dione
CID 23656635
methyl (E)-8,10-dihydroxy-2,4,6,8-tetramethylundec-2-enoate
CID 54671995
Stachatranone B
CID 145721048
Sarcophytonolide H
CID 44583835
(1E,5E,7R,8S,9R)-7,9-diacetyloxy-5-methyl-8-propan-2-ylcyclodeca-1,5-diene-1-carboxylic acid
CID 11152367
[(1Z,3S,4S,5S,7E)-5-acetyloxy-3-hydroxy-7-methyl-4-propan-2-ylcyclodeca-1,7-dien-1-yl]methyl (Z)-2-methylbut-2-enoate
CID 11995578
Tanacetol B
CID 5458902
[(3R,3aR,4R,6Z,9R,10Z,11aS)-9-hydroxy-6-(hydroxymethyl)-3,11-dimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 71592163
[(3R,4E,8E,11S,12R,13R)-3-hydroxy-5,9-dimethyl-15-oxo-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-trien-11-yl] acetate
CID 11559852
[(1R,3E,7E,9R,10S)-9-acetyloxy-3-(hydroxymethyl)-7-methyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] acetate
CID 11382175
[(1S,3E,7E,9S,10S)-9-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] 3-methylbut-2-enoate
CID 14866143
[(1S,3E,7E,9S,10S)-9-hydroxy-3,7-dimethyl-10-propan-2-ylcyclodeca-3,7-dien-1-yl] (E)-2-methylbut-2-enoate
CID 14866145

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,6R)-6-hydroxy-2-(2-hydroxypropan-2-yl)-3-(2-methylbut-2-enoyloxy)-5,9-dimethylidenecyclodecyl] 2-methylbut-2-enoate?
The IUPAC name of [(1R,2S,3R,6R)-6-hydroxy-2-(2-hydroxypropan-2-yl)-3-(2-methylbut-2-enoyloxy)-5,9-dimethylidenecyclodecyl] 2-methylbut-2-enoate (CID 91328741) is [(1R,2S,3R,6R)-6-hydroxy-2-(2-hydroxypropan-2-yl)-3-(2-methylbut-2-enoyloxy)-5,9-dimethylidenecyclodecyl] 2-methylbut-2-enoate.
What is the SMILES notation for [(1R,2S,3R,6R)-6-hydroxy-2-(2-hydroxypropan-2-yl)-3-(2-methylbut-2-enoyloxy)-5,9-dimethylidenecyclodecyl] 2-methylbut-2-enoate?
The canonical SMILES for [(1R,2S,3R,6R)-6-hydroxy-2-(2-hydroxypropan-2-yl)-3-(2-methylbut-2-enoyloxy)-5,9-dimethylidenecyclodecyl] 2-methylbut-2-enoate is C=C1CC[C@@H](O)C(=C)C[C@@H](OC(=O)C(C)=CC)[C@@H](C(C)(C)O)[C@H](OC(=O)C(C)=CC)C1.
What is the InChIKey of [(1R,2S,3R,6R)-6-hydroxy-2-(2-hydroxypropan-2-yl)-3-(2-methylbut-2-enoyloxy)-5,9-dimethylidenecyclodecyl] 2-methylbut-2-enoate?
The InChIKey is HYCPYZDVNOOMQI-YSFYHYPLSA-N. The full InChI is InChI=1S/C25H38O6/c1-9-16(4)23(27)30-20-13-15(3)11-12-19(26)18(6)14-21(22(20)25(7,8)29)31-24(28)17(5)10-2/h9-10,19-22,26,29H,3,6,11-14H2,1-2,4-5,7-8H3/t19-,20-,21-,22+/m1/s1.
What are the key properties of [(1R,2S,3R,6R)-6-hydroxy-2-(2-hydroxypropan-2-yl)-3-(2-methylbut-2-enoyloxy)-5,9-dimethylidenecyclodecyl] 2-methylbut-2-enoate?
[(1R,2S,3R,6R)-6-hydroxy-2-(2-hydroxypropan-2-yl)-3-(2-methylbut-2-enoyloxy)-5,9-dimethylidenecyclodecyl] 2-methylbut-2-enoate has a molecular weight of 434.57 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,6R)-6-hydroxy-2-(2-hydroxypropan-2-yl)-3-(2-methylbut-2-enoyloxy)-5,9-dimethylidenecyclodecyl] 2-methylbut-2-enoate is sourced from PubChem (CID 91328741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).