methyl 2-[(2R,3R,4R)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-acetyl-5-hydroxyoxolan-3-yl]acetate

C23H36O5 — CID 56647043

IUPACmethyl 2-[(2R,3R,4R)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-acetyl-5-hydroxyoxolan-3-yl]acetate
SMILESC=C1CCCC(C)(C)[C@@H]2CC[C@@](C)([C@@H]3C(O)O[C@@H](C(C)=O)[C@@H]3CC(=O)OC)[C@H]12
InChIInChI=1S/C23H36O5/c1-13-8-7-10-22(3,4)16-9-11-23(5,18(13)16)19-15(12-17(25)27-6)20(14(2)24)28-21(19)26/h15-16,18-21,26H,1,7-12H2,2-6H3/t15-,16-,18-,19+,20+,21?,23-/m1/s1
InChIKeySCLCGJHFMHNBIV-AVAGIWSOSA-N
MW392.54 g/mol
LogP3.89
Rot. Bonds4

About methyl 2-[(2R,3R,4R)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-acetyl-5-hydroxyoxolan-3-yl]acetate

methyl 2-[(2R,3R,4R)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-acetyl-5-hydroxyoxolan-3-yl]acetate (PubChem CID 56647043) has the molecular formula C23H36O5 and a molecular weight of 392.54 g/mol. Its IUPAC name is methyl 2-[(2R,3R,4R)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-acetyl-5-hydroxyoxolan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R,3R,4R)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-acetyl-5-hydroxyoxolan-3-yl]acetate
PubChem CID56647043
Molecular FormulaC23H36O5
Molecular Weight392.54 g/mol
Exact Mass392.26
IUPAC Namemethyl 2-[(2R,3R,4R)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-acetyl-5-hydroxyoxolan-3-yl]acetate
SMILESC=C1CCCC(C)(C)[C@@H]2CC[C@@](C)([C@@H]3C(O)O[C@@H](C(C)=O)[C@@H]3CC(=O)OC)[C@H]12
InChIInChI=1S/C23H36O5/c1-13-8-7-10-22(3,4)16-9-11-23(5,18(13)16)19-15(12-17(25)27-6)20(14(2)24)28-21(19)26/h15-16,18-21,26H,1,7-12H2,2-6H3/t15-,16-,18-,19+,20+,21?,23-/m1/s1
InChIKeySCLCGJHFMHNBIV-AVAGIWSOSA-N
XLogP3.89
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(2R,3R,4R)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-acetyl-5-hydroxyoxolan-3-yl]acetate with MolForge

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Related Compounds

chelonaplysin B
CID 23426866
dendrillolide A
CID 44584609
methyl 4-acetyloxy-3-oxo-8-(1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl)-2,7-dioxabicyclo[3.2.1]octane-6-carboxylate
CID 162944785
methyl (1S,4S,5R,6R,8R)-8-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-4-acetyloxy-3-oxo-2,7-dioxabicyclo[3.2.1]octane-6-carboxylate
CID 162944786
cheloviolene B
CID 23427491
(2S,3R,3aS,6aS)-3-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-hydroxy-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one
CID 23427490
methyl (1S)-2'-hydroxy-5-methylidenespiro[3,4,6,7,8,8a-hexahydro-2H-azulene-1,4'-oxolane]-3a-carboxylate
CID 134922733
methyl (1S,3aS,8aR)-2'-hydroxy-5-methylidenespiro[3,4,6,7,8,8a-hexahydro-2H-azulene-1,4'-oxolane]-3a-carboxylate
CID 134996731
methyl 2-[(2R,3R,4R)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-acetyl-5-fluorooxolan-3-yl]acetate
CID 56647044
2-[(2R,3R,4R)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-acetyl-5-fluorooxolan-3-yl]acetic acid
CID 56647045
[(1R,2R,3R)-2-[(1R,2S,3aR,8aS)-2-acetyloxy-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-3-hydroxy-4-oxocyclopentyl]methyl acetate
CID 11304708
methyl 5-hydroxy-3-(hydroxymethyl)-4-(1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl)oxolane-2-carboxylate
CID 14164283

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,3R,4R)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-acetyl-5-hydroxyoxolan-3-yl]acetate?
The IUPAC name of methyl 2-[(2R,3R,4R)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-acetyl-5-hydroxyoxolan-3-yl]acetate (CID 56647043) is methyl 2-[(2R,3R,4R)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-acetyl-5-hydroxyoxolan-3-yl]acetate.
What is the SMILES notation for methyl 2-[(2R,3R,4R)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-acetyl-5-hydroxyoxolan-3-yl]acetate?
The canonical SMILES for methyl 2-[(2R,3R,4R)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-acetyl-5-hydroxyoxolan-3-yl]acetate is C=C1CCCC(C)(C)[C@@H]2CC[C@@](C)([C@@H]3C(O)O[C@@H](C(C)=O)[C@@H]3CC(=O)OC)[C@H]12.
What is the InChIKey of methyl 2-[(2R,3R,4R)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-acetyl-5-hydroxyoxolan-3-yl]acetate?
The InChIKey is SCLCGJHFMHNBIV-AVAGIWSOSA-N. The full InChI is InChI=1S/C23H36O5/c1-13-8-7-10-22(3,4)16-9-11-23(5,18(13)16)19-15(12-17(25)27-6)20(14(2)24)28-21(19)26/h15-16,18-21,26H,1,7-12H2,2-6H3/t15-,16-,18-,19+,20+,21?,23-/m1/s1.
What are the key properties of methyl 2-[(2R,3R,4R)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-acetyl-5-hydroxyoxolan-3-yl]acetate?
methyl 2-[(2R,3R,4R)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-acetyl-5-hydroxyoxolan-3-yl]acetate has a molecular weight of 392.54 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,3R,4R)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-acetyl-5-hydroxyoxolan-3-yl]acetate is sourced from PubChem (CID 56647043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).