[(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

C24H36O6 — CID 11304708

IUPAC[(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
SMILESC=C1CCCC(C)(C)[C@@H]2C[C@H](OC(C)=O)[C@@](C)([C@H]3[C@H](COC(C)=O)CC(=O)[C@@H]3O)[C@H]12
InChIInChI=1S/C24H36O6/c1-13-8-7-9-23(4,5)17-11-19(30-15(3)26)24(6,20(13)17)21-16(12-29-14(2)25)10-18(27)22(21)28/h16-17,19-22,28H,1,7-12H2,2-6H3/t16-,17+,19-,20+,21-,22-,24+/m0/s1
InChIKeyDDCSCNBIYSYOOO-DRBVDRALSA-N
MW420.55 g/mol
LogP3.46
Rot. Bonds4

About [(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

[(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 (PubChem CID 11304708) has the molecular formula C24H36O6 and a molecular weight of 420.55 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID11304708
Molecular FormulaC24H36O6
Molecular Weight420.55 g/mol
Exact Mass420.25
IUPAC Name[(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
SMILESC=C1CCCC(C)(C)[C@@H]2C[C@H](OC(C)=O)[C@@](C)([C@H]3[C@H](COC(C)=O)CC(=O)[C@@H]3O)[C@H]12
InChIInChI=1S/C24H36O6/c1-13-8-7-9-23(4,5)17-11-19(30-15(3)26)24(6,20(13)17)21-16(12-29-14(2)25)10-18(27)22(21)28/h16-17,19-22,28H,1,7-12H2,2-6H3/t16-,17+,19-,20+,21-,22-,24+/m0/s1
InChIKeyDDCSCNBIYSYOOO-DRBVDRALSA-N
XLogP3.46
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(4R,5R)-5-[(1R,2S)-2-acetyloxy-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-oxooxan-4-yl]methyl acetate
CID 101111080
[(4S,5S)-5-[(2R,3aR,8aS)-2,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-1H-azulen-2-yl]-2-oxooxan-4-yl]methyl acetate
CID 162903174
[(8R)-8-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-3-oxo-2,7-dioxabicyclo[3.2.1]octan-6-yl] acetate
CID 134946663
[2-(acetyloxymethyl)-3-oxocyclobutyl]methyl acetate
CID 22467064
(9-acetyloxy-9a-methyl-3-methylidene-2-oxo-4,5,6,6a,7,8,9,9b-octahydro-3aH-azuleno[4,5-b]furan-6-yl)methyl acetate
CID 163104404
[(1S,2R)-2-(hydroxymethyl)-4-oxocyclopentyl]methyl acetate
CID 11412792
(1S,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulene-1-carboxylic acid
CID 102342706
(3,3,7-trimethyl-9-methylidene-10-oxo-4-tricyclo[5.4.0.02,8]undecanyl) acetate
CID 4555705
[2-(2-hydroxypropan-2-yl)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] acetate
CID 162931108
[(1S,2S,8S,10S)-2,6,6-trimethyl-9-methylidene-10-tricyclo[5.4.0.02,8]undecanyl] acetate
CID 91750194
[(E)-2-[(1S)-1-acetyloxy-2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-4-oxobut-2-enyl] acetate
CID 16664238
[(2R,3S,5R)-5-acetyloxy-2,3,4-trimethylcyclohexyl]methyl acetate
CID 129224577

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1CCCC(C)(C)[C@@H]2C[C@H](OC(C)=O)[C@@](C)([C@H]3[C@H](COC(C)=O)CC(=O)[C@@H]3O)[C@H]12.
What is the InChIKey of [(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?
The InChIKey is DDCSCNBIYSYOOO-DRBVDRALSA-N. The full InChI is InChI=1S/C24H36O6/c1-13-8-7-9-23(4,5)17-11-19(30-15(3)26)24(6,20(13)17)21-16(12-29-14(2)25)10-18(27)22(21)28/h16-17,19-22,28H,1,7-12H2,2-6H3/t16-,17+,19-,20+,21-,22-,24+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 420.55 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 11304708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).