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

C24H36O6 — CID 14164280

IUPAC[(3S,4R,5R)-5-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-3-acetyloxy-2-oxooxan-4-yl]methyl acetate
SMILESC=C1CCCC(C)(C)[C@@H]2CC[C@@](C)([C@@H]3COC(=O)[C@@H](OC(C)=O)[C@H]3COC(C)=O)[C@H]12
InChIInChI=1S/C24H36O6/c1-14-8-7-10-23(4,5)18-9-11-24(6,20(14)18)19-13-29-22(27)21(30-16(3)26)17(19)12-28-15(2)25/h17-21H,1,7-13H2,2-6H3/t17-,18+,19+,20+,21-,24-/m0/s1
InChIKeyNVMIJLBYBUHQPS-DIGFTJECSA-N
MW420.55 g/mol
LogP4.07
Rot. Bonds4

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

[(3S,4R,5R)-5-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-3-acetyloxy-2-oxooxan-4-yl]methyl acetate (PubChem CID 14164280) has the molecular formula C24H36O6 and a molecular weight of 420.55 g/mol. Its IUPAC name is [(3S,4R,5R)-5-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-3-acetyloxy-2-oxooxan-4-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,4R,5R)-5-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-3-acetyloxy-2-oxooxan-4-yl]methyl acetate
PubChem CID14164280
Molecular FormulaC24H36O6
Molecular Weight420.55 g/mol
Exact Mass420.25
IUPAC Name[(3S,4R,5R)-5-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-3-acetyloxy-2-oxooxan-4-yl]methyl acetate
SMILESC=C1CCCC(C)(C)[C@@H]2CC[C@@](C)([C@@H]3COC(=O)[C@@H](OC(C)=O)[C@H]3COC(C)=O)[C@H]12
InChIInChI=1S/C24H36O6/c1-14-8-7-10-23(4,5)18-9-11-24(6,20(14)18)19-13-29-22(27)21(30-16(3)26)17(19)12-28-15(2)25/h17-21H,1,7-13H2,2-6H3/t17-,18+,19+,20+,21-,24-/m0/s1
InChIKeyNVMIJLBYBUHQPS-DIGFTJECSA-N
XLogP4.07
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Related Compounds

[(2R)-2-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-[(3R,4S)-4-acetyloxy-5-oxooxolan-3-yl]ethyl] acetate
CID 14379775
Macfarlandin E
CID 22832375
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
Shahamin K
CID 101111080
[8-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-6-acetyloxy-3-oxo-2,7-dioxabicyclo[3.2.1]octan-4-yl] acetate
CID 135021774
[(4R,5R)-5-[(1R,2S,3aR,8aS)-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 11212315
[(4R,5R)-5-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-oxooxan-4-yl]methyl acetate
CID 21671599
[5-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-oxooxan-4-yl]methyl acetate
CID 23427488
[(1S,4S,5S,6S)-8-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-6-acetyloxy-3-oxo-2,7-dioxabicyclo[3.2.1]octan-4-yl] acetate
CID 20055750
[(1S,4S,6S,8R)-8-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-6-acetyloxy-3-oxo-2,7-dioxabicyclo[3.2.1]octan-4-yl] acetate
CID 10388210
[6-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]octan-4-yl] acetate
CID 14164274

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R)-5-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-3-acetyloxy-2-oxooxan-4-yl]methyl acetate?
The IUPAC name of [(3S,4R,5R)-5-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-3-acetyloxy-2-oxooxan-4-yl]methyl acetate (CID 14164280) is [(3S,4R,5R)-5-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-3-acetyloxy-2-oxooxan-4-yl]methyl acetate.
What is the SMILES notation for [(3S,4R,5R)-5-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-3-acetyloxy-2-oxooxan-4-yl]methyl acetate?
The canonical SMILES for [(3S,4R,5R)-5-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-3-acetyloxy-2-oxooxan-4-yl]methyl acetate is C=C1CCCC(C)(C)[C@@H]2CC[C@@](C)([C@@H]3COC(=O)[C@@H](OC(C)=O)[C@H]3COC(C)=O)[C@H]12.
What is the InChIKey of [(3S,4R,5R)-5-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-3-acetyloxy-2-oxooxan-4-yl]methyl acetate?
The InChIKey is NVMIJLBYBUHQPS-DIGFTJECSA-N. The full InChI is InChI=1S/C24H36O6/c1-14-8-7-10-23(4,5)18-9-11-24(6,20(14)18)19-13-29-22(27)21(30-16(3)26)17(19)12-28-15(2)25/h17-21H,1,7-13H2,2-6H3/t17-,18+,19+,20+,21-,24-/m0/s1.
What are the key properties of [(3S,4R,5R)-5-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-3-acetyloxy-2-oxooxan-4-yl]methyl acetate?
[(3S,4R,5R)-5-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-3-acetyloxy-2-oxooxan-4-yl]methyl acetate has a molecular weight of 420.55 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R)-5-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-3-acetyloxy-2-oxooxan-4-yl]methyl acetate is sourced from PubChem (CID 14164280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).