[(1S,3aR,4R,7S,7aS)-1-acetyl-4-hydroxy-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-4-yl]methyl (Z)-2-methylbut-2-enoate

C20H32O4 — CID 162968050

IUPAC[(1S,3aR,4R,7S,7aS)-1-acetyl-4-hydroxy-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-4-yl]methyl (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)OC[C@@]1(O)CC[C@@H](C(C)C)[C@@H]2[C@@H](C(C)=O)CC[C@H]21
InChIInChI=1S/C20H32O4/c1-6-13(4)19(22)24-11-20(23)10-9-15(12(2)3)18-16(14(5)21)7-8-17(18)20/h6,12,15-18,23H,7-11H2,1-5H3/b13-6-/t15-,16+,17+,18+,20-/m0/s1
InChIKeyHCLBHWFWGBSTRW-AKNVQEEESA-N
MW336.47 g/mol
LogP3.52
Rot. Bonds5

About [(1S,3aR,4R,7S,7aS)-1-acetyl-4-hydroxy-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-4-yl]methyl (Z)-2-methylbut-2-enoate

[(1S,3aR,4R,7S,7aS)-1-acetyl-4-hydroxy-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-4-yl]methyl (Z)-2-methylbut-2-enoate (PubChem CID 162968050) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is [(1S,3aR,4R,7S,7aS)-1-acetyl-4-hydroxy-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-4-yl]methyl (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1S,3aR,4R,7S,7aS)-1-acetyl-4-hydroxy-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-4-yl]methyl (Z)-2-methylbut-2-enoate
PubChem CID162968050
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name[(1S,3aR,4R,7S,7aS)-1-acetyl-4-hydroxy-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-4-yl]methyl (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)OC[C@@]1(O)CC[C@@H](C(C)C)[C@@H]2[C@@H](C(C)=O)CC[C@H]21
InChIInChI=1S/C20H32O4/c1-6-13(4)19(22)24-11-20(23)10-9-15(12(2)3)18-16(14(5)21)7-8-17(18)20/h6,12,15-18,23H,7-11H2,1-5H3/b13-6-/t15-,16+,17+,18+,20-/m0/s1
InChIKeyHCLBHWFWGBSTRW-AKNVQEEESA-N
XLogP3.52
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 53.52
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,7S,7aS)-1-acetyl-4-hydroxy-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-4-yl]methyl (Z)-2-methylbut-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

(1-acetyl-4-hydroxy-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-4-yl)methyl 2-methylbut-2-enoate
CID 162968049
1-[(3aR,4R,7aS)-4-hydroxy-4-methyl-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]ethanone
CID 154790342
[(1R,7S,8S)-1,7-dihydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate
CID 162953448
(1S,4S,5R,9S,10R,12R,13S,14S)-12,14-dihydroxy-5,9-dimethyl-14-[[(Z)-2-methylbut-2-enoyl]oxymethyl]tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 102056175
1-[(1S,7S)-4-methylidene-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]ethanone
CID 102299473
(1S,3aR,4R,7S,7aS)-4-hydroxy-4-methyl-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroindene-1-carbaldehyde
CID 163049287
3-[3-[[3-[3-(chloromethyl)-3-hydroxy-2-methoxycarbonyl-6-propan-2-ylcyclohexyl]-2-(hydroxymethyl)prop-2-enoyl]oxymethyl]-3-hydroxy-2-methoxycarbonyl-6-propan-2-ylcyclohexyl]-2-(hydroxymethyl)prop-2-enoic acid
CID 163144249
hydroxymethyl (E)-2-methylbut-2-enoate
CID 87487357
[(1R,3aR,4R,8aR)-8a-hydroxy-3a,6-dimethyl-1-propan-2-yl-1,2,3,4,7,8-hexahydroazulen-4-yl] (Z)-2-methylbut-2-enoate
CID 162995003
(2-propan-2-yl-2-adamantyl) 2-methylbut-2-enoate
CID 162348120
[(2R)-2-methylbutyl] (Z)-2-methylbut-2-enoate
CID 92973620
[2-(acetyloxymethyl)-3,5-dihydroxy-6-[(5-hydroxy-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl)oxy]oxan-4-yl] 2-methylbut-2-enoate
CID 162863505

Frequently Asked Questions

What is the IUPAC name of [(1S,3aR,4R,7S,7aS)-1-acetyl-4-hydroxy-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-4-yl]methyl (Z)-2-methylbut-2-enoate?
The IUPAC name of [(1S,3aR,4R,7S,7aS)-1-acetyl-4-hydroxy-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-4-yl]methyl (Z)-2-methylbut-2-enoate (CID 162968050) is [(1S,3aR,4R,7S,7aS)-1-acetyl-4-hydroxy-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-4-yl]methyl (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(1S,3aR,4R,7S,7aS)-1-acetyl-4-hydroxy-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-4-yl]methyl (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(1S,3aR,4R,7S,7aS)-1-acetyl-4-hydroxy-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-4-yl]methyl (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)OC[C@@]1(O)CC[C@@H](C(C)C)[C@@H]2[C@@H](C(C)=O)CC[C@H]21.
What is the InChIKey of [(1S,3aR,4R,7S,7aS)-1-acetyl-4-hydroxy-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-4-yl]methyl (Z)-2-methylbut-2-enoate?
The InChIKey is HCLBHWFWGBSTRW-AKNVQEEESA-N. The full InChI is InChI=1S/C20H32O4/c1-6-13(4)19(22)24-11-20(23)10-9-15(12(2)3)18-16(14(5)21)7-8-17(18)20/h6,12,15-18,23H,7-11H2,1-5H3/b13-6-/t15-,16+,17+,18+,20-/m0/s1.
What are the key properties of [(1S,3aR,4R,7S,7aS)-1-acetyl-4-hydroxy-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-4-yl]methyl (Z)-2-methylbut-2-enoate?
[(1S,3aR,4R,7S,7aS)-1-acetyl-4-hydroxy-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-4-yl]methyl (Z)-2-methylbut-2-enoate has a molecular weight of 336.47 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3aR,4R,7S,7aS)-1-acetyl-4-hydroxy-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-4-yl]methyl (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 162968050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).