[(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

C22H34O4 — CID 162903174

IUPAC[(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
SMILESC=C1CCCC(C)(C)[C@@H]2C[C@@](C)([C@H]3COC(=O)C[C@@H]3COC(C)=O)C[C@H]12
InChIInChI=1S/C22H34O4/c1-14-7-6-8-21(3,4)18-11-22(5,10-17(14)18)19-13-26-20(24)9-16(19)12-25-15(2)23/h16-19H,1,6-13H2,2-5H3/t16-,17-,18-,19+,22+/m1/s1
InChIKeyUSZSJOAPNLQYNN-DIGZUXTDSA-N
MW362.51 g/mol
LogP4.53
Rot. Bonds3

About [(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

[(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 (PubChem CID 162903174) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162903174
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name[(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
SMILESC=C1CCCC(C)(C)[C@@H]2C[C@@](C)([C@H]3COC(=O)C[C@@H]3COC(C)=O)C[C@H]12
InChIInChI=1S/C22H34O4/c1-14-7-6-8-21(3,4)18-11-22(5,10-17(14)18)19-13-26-20(24)9-16(19)12-25-15(2)23/h16-19H,1,6-13H2,2-5H3/t16-,17-,18-,19+,22+/m1/s1
InChIKeyUSZSJOAPNLQYNN-DIGZUXTDSA-N
XLogP4.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(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 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
[(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
(1S,3R,5S,7R)-3,12,12-trimethyl-8-methylidene-4-oxatricyclo[5.5.0.03,5]dodecane
CID 102243857
(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,5Z,10S)-6-(hydroxymethyl)-10-methyl-2-methylidene-7-oxo-10-bicyclo[7.2.0]undec-5-enyl]methyl acetate
CID 162917039
[(1S,2R,7S,8S)-9,9-dimethyl-3-methylidene-5-oxo-4-oxatricyclo[5.5.0.02,8]dodecan-1-yl]methyl acetate
CID 90670703
[(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
[(E)-2-[(1S)-1-acetyloxy-2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]ethyl]-4-oxobut-2-enyl] acetate
CID 16664238
propyl 2,2-dimethyl-6-methylidenecyclohexane-1-carboxylate
CID 19833862
(6-ethyl-2,2-dimethylcyclohexyl)methyl acetate
CID 70464202
[(1R,2S,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl acetate
CID 7054470
[2-(acetyloxymethyl)-3-oxocyclobutyl]methyl acetate
CID 22467064

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1CCCC(C)(C)[C@@H]2C[C@@](C)([C@H]3COC(=O)C[C@@H]3COC(C)=O)C[C@H]12.
What is the InChIKey of [(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?
The InChIKey is USZSJOAPNLQYNN-DIGZUXTDSA-N. The full InChI is InChI=1S/C22H34O4/c1-14-7-6-8-21(3,4)18-11-22(5,10-17(14)18)19-13-26-20(24)9-16(19)12-25-15(2)23/h16-19H,1,6-13H2,2-5H3/t16-,17-,18-,19+,22+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 362.51 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162903174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).