[(1S,3aR,4R,4aS,8aR,8bR)-1-hydroxy-4a,8,8,8a-tetramethyl-1,3,3a,4,5,6,7,8b-octahydroindeno[1,2-c]furan-4-yl] (Z)-2-methylbut-2-enoate

C20H32O4 — CID 163041649

IUPAC[(1S,3aR,4R,4aS,8aR,8bR)-1-hydroxy-4a,8,8,8a-tetramethyl-1,3,3a,4,5,6,7,8b-octahydroindeno[1,2-c]furan-4-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H]1[C@H]2CO[C@H](O)[C@H]2[C@]2(C)C(C)(C)CCC[C@]12C
InChIInChI=1S/C20H32O4/c1-7-12(2)16(21)24-15-13-11-23-17(22)14(13)20(6)18(3,4)9-8-10-19(15,20)5/h7,13-15,17,22H,8-11H2,1-6H3/b12-7-/t13-,14-,15+,17-,19+,20+/m0/s1
InChIKeyWYCGITBNEASEQG-HHDLKPILSA-N
MW336.47 g/mol
LogP3.68
Rot. Bonds2

About [(1S,3aR,4R,4aS,8aR,8bR)-1-hydroxy-4a,8,8,8a-tetramethyl-1,3,3a,4,5,6,7,8b-octahydroindeno[1,2-c]furan-4-yl] (Z)-2-methylbut-2-enoate

[(1S,3aR,4R,4aS,8aR,8bR)-1-hydroxy-4a,8,8,8a-tetramethyl-1,3,3a,4,5,6,7,8b-octahydroindeno[1,2-c]furan-4-yl] (Z)-2-methylbut-2-enoate (PubChem CID 163041649) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is [(1S,3aR,4R,4aS,8aR,8bR)-1-hydroxy-4a,8,8,8a-tetramethyl-1,3,3a,4,5,6,7,8b-octahydroindeno[1,2-c]furan-4-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1S,3aR,4R,4aS,8aR,8bR)-1-hydroxy-4a,8,8,8a-tetramethyl-1,3,3a,4,5,6,7,8b-octahydroindeno[1,2-c]furan-4-yl] (Z)-2-methylbut-2-enoate
PubChem CID163041649
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name[(1S,3aR,4R,4aS,8aR,8bR)-1-hydroxy-4a,8,8,8a-tetramethyl-1,3,3a,4,5,6,7,8b-octahydroindeno[1,2-c]furan-4-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H]1[C@H]2CO[C@H](O)[C@H]2[C@]2(C)C(C)(C)CCC[C@]12C
InChIInChI=1S/C20H32O4/c1-7-12(2)16(21)24-15-13-11-23-17(22)14(13)20(6)18(3,4)9-8-10-19(15,20)5/h7,13-15,17,22H,8-11H2,1-6H3/b12-7-/t13-,14-,15+,17-,19+,20+/m0/s1
InChIKeyWYCGITBNEASEQG-HHDLKPILSA-N
XLogP3.68
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,3aR,4R,4aS,8aR,8bR)-1-hydroxy-4a,8,8,8a-tetramethyl-1,3,3a,4,5,6,7,8b-octahydroindeno[1,2-c]furan-4-yl] (Z)-2-methylbut-2-enoate with MolForge

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Related Compounds

[(1R,3aS,4S,4aR,8aS,8bS)-1-hydroxy-4a,8,8,8a-tetramethyl-1,3,3a,4,5,6,7,8b-octahydroindeno[1,2-c]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 163041650
(1-hydroxy-4a,8,8,8a-tetramethyl-1,3,3a,4,5,6,7,8b-octahydroindeno[1,2-c]furan-4-yl) 3-(4-hydroxyphenyl)prop-2-enoate
CID 163014399
oxiran-2-yl (E)-2-methylbut-2-enoate
CID 151801288
[4-acetyloxy-2,3-dihydroxy-5,6-bis(2-methylbut-2-enoyloxy)cyclohexyl] 2-methylbut-2-enoate
CID 162982236
2-(oxiran-2-ylmethyl)prop-2-enoyl 2-methylbut-2-enoate
CID 173148627
cyclopentyl (Z)-2-methylbut-2-enoate
CID 70402433
oxan-2-yl 2-methylbut-2-enoate
CID 68809756
[(1R,2S,4S,5R,6S,7R,8S,9R)-5-hydroxy-3,3,7,9-tetramethyl-6-[(Z)-2-methylbut-2-enoyl]oxy-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] (Z)-2-methylbut-2-enoate
CID 163026177
[(1R,2R,3S,4S,5S,7S,8S,9S)-5-hydroxy-2,6,6,9-tetramethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-11-oxo-4-tricyclo[5.4.0.02,8]undecanyl] (E)-2-methylbut-2-enoate
CID 163057618
[(2R,3R,4S,5S,6S)-2,4,5-trihydroxy-6-methyloxan-3-yl] 5-[(1R,2R)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]-3-methylpenta-2,4-dienoate
CID 162864571
[(1S,2R,5R,6S,9S,10S,11S,13S,14R)-5,9-dimethyl-4-oxospiro[3,12-dioxatetracyclo[7.5.0.02,6.011,13]tetradecane-14,2'-oxirane]-10-yl] (Z)-2-methylbut-2-enoate
CID 124871483
(5,9-dimethyl-4-oxospiro[3,12-dioxatetracyclo[7.5.0.02,6.011,13]tetradecane-14,2'-oxirane]-10-yl) (Z)-2-methylbut-2-enoate
CID 45359674

Frequently Asked Questions

What is the IUPAC name of [(1S,3aR,4R,4aS,8aR,8bR)-1-hydroxy-4a,8,8,8a-tetramethyl-1,3,3a,4,5,6,7,8b-octahydroindeno[1,2-c]furan-4-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(1S,3aR,4R,4aS,8aR,8bR)-1-hydroxy-4a,8,8,8a-tetramethyl-1,3,3a,4,5,6,7,8b-octahydroindeno[1,2-c]furan-4-yl] (Z)-2-methylbut-2-enoate (CID 163041649) is [(1S,3aR,4R,4aS,8aR,8bR)-1-hydroxy-4a,8,8,8a-tetramethyl-1,3,3a,4,5,6,7,8b-octahydroindeno[1,2-c]furan-4-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(1S,3aR,4R,4aS,8aR,8bR)-1-hydroxy-4a,8,8,8a-tetramethyl-1,3,3a,4,5,6,7,8b-octahydroindeno[1,2-c]furan-4-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(1S,3aR,4R,4aS,8aR,8bR)-1-hydroxy-4a,8,8,8a-tetramethyl-1,3,3a,4,5,6,7,8b-octahydroindeno[1,2-c]furan-4-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@@H]1[C@H]2CO[C@H](O)[C@H]2[C@]2(C)C(C)(C)CCC[C@]12C.
What is the InChIKey of [(1S,3aR,4R,4aS,8aR,8bR)-1-hydroxy-4a,8,8,8a-tetramethyl-1,3,3a,4,5,6,7,8b-octahydroindeno[1,2-c]furan-4-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is WYCGITBNEASEQG-HHDLKPILSA-N. The full InChI is InChI=1S/C20H32O4/c1-7-12(2)16(21)24-15-13-11-23-17(22)14(13)20(6)18(3,4)9-8-10-19(15,20)5/h7,13-15,17,22H,8-11H2,1-6H3/b12-7-/t13-,14-,15+,17-,19+,20+/m0/s1.
What are the key properties of [(1S,3aR,4R,4aS,8aR,8bR)-1-hydroxy-4a,8,8,8a-tetramethyl-1,3,3a,4,5,6,7,8b-octahydroindeno[1,2-c]furan-4-yl] (Z)-2-methylbut-2-enoate?
[(1S,3aR,4R,4aS,8aR,8bR)-1-hydroxy-4a,8,8,8a-tetramethyl-1,3,3a,4,5,6,7,8b-octahydroindeno[1,2-c]furan-4-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 336.47 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3aR,4R,4aS,8aR,8bR)-1-hydroxy-4a,8,8,8a-tetramethyl-1,3,3a,4,5,6,7,8b-octahydroindeno[1,2-c]furan-4-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 163041649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).