[(3R,3aR,8aS)-3-(2-hydroxypropan-2-yl)-8a-methyl-2,3,3a,4,7,8-hexahydro-1H-azulen-6-yl]methyl acetate

C17H28O3 — CID 42638974

IUPAC[(3R,3aR,8aS)-3-(2-hydroxypropan-2-yl)-8a-methyl-2,3,3a,4,7,8-hexahydro-1H-azulen-6-yl]methyl acetate
SMILESCC(=O)OCC1=CC[C@@H]2[C@H](C(C)(C)O)CC[C@@]2(C)CC1
InChIInChI=1S/C17H28O3/c1-12(18)20-11-13-5-6-15-14(16(2,3)19)8-10-17(15,4)9-7-13/h5,14-15,19H,6-11H2,1-4H3/t14-,15-,17-/m1/s1
InChIKeyVHRJMEHJSCAVKS-BFYDXBDKSA-N
MW280.41 g/mol
LogP3.46
Rot. Bonds3

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

[(3R,3aR,8aS)-3-(2-hydroxypropan-2-yl)-8a-methyl-2,3,3a,4,7,8-hexahydro-1H-azulen-6-yl]methyl acetate (PubChem CID 42638974) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is [(3R,3aR,8aS)-3-(2-hydroxypropan-2-yl)-8a-methyl-2,3,3a,4,7,8-hexahydro-1H-azulen-6-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,3aR,8aS)-3-(2-hydroxypropan-2-yl)-8a-methyl-2,3,3a,4,7,8-hexahydro-1H-azulen-6-yl]methyl acetate
PubChem CID42638974
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name[(3R,3aR,8aS)-3-(2-hydroxypropan-2-yl)-8a-methyl-2,3,3a,4,7,8-hexahydro-1H-azulen-6-yl]methyl acetate
SMILESCC(=O)OCC1=CC[C@@H]2[C@H](C(C)(C)O)CC[C@@]2(C)CC1
InChIInChI=1S/C17H28O3/c1-12(18)20-11-13-5-6-15-14(16(2,3)19)8-10-17(15,4)9-7-13/h5,14-15,19H,6-11H2,1-4H3/t14-,15-,17-/m1/s1
InChIKeyVHRJMEHJSCAVKS-BFYDXBDKSA-N
XLogP3.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,8aS)-3-(2-hydroxypropan-2-yl)-8a-methyl-2,3,3a,4,7,8-hexahydro-1H-azulen-6-yl]methyl acetate?
The IUPAC name of [(3R,3aR,8aS)-3-(2-hydroxypropan-2-yl)-8a-methyl-2,3,3a,4,7,8-hexahydro-1H-azulen-6-yl]methyl acetate (CID 42638974) is [(3R,3aR,8aS)-3-(2-hydroxypropan-2-yl)-8a-methyl-2,3,3a,4,7,8-hexahydro-1H-azulen-6-yl]methyl acetate.
What is the SMILES notation for [(3R,3aR,8aS)-3-(2-hydroxypropan-2-yl)-8a-methyl-2,3,3a,4,7,8-hexahydro-1H-azulen-6-yl]methyl acetate?
The canonical SMILES for [(3R,3aR,8aS)-3-(2-hydroxypropan-2-yl)-8a-methyl-2,3,3a,4,7,8-hexahydro-1H-azulen-6-yl]methyl acetate is CC(=O)OCC1=CC[C@@H]2[C@H](C(C)(C)O)CC[C@@]2(C)CC1.
What is the InChIKey of [(3R,3aR,8aS)-3-(2-hydroxypropan-2-yl)-8a-methyl-2,3,3a,4,7,8-hexahydro-1H-azulen-6-yl]methyl acetate?
The InChIKey is VHRJMEHJSCAVKS-BFYDXBDKSA-N. The full InChI is InChI=1S/C17H28O3/c1-12(18)20-11-13-5-6-15-14(16(2,3)19)8-10-17(15,4)9-7-13/h5,14-15,19H,6-11H2,1-4H3/t14-,15-,17-/m1/s1.
What are the key properties of [(3R,3aR,8aS)-3-(2-hydroxypropan-2-yl)-8a-methyl-2,3,3a,4,7,8-hexahydro-1H-azulen-6-yl]methyl acetate?
[(3R,3aR,8aS)-3-(2-hydroxypropan-2-yl)-8a-methyl-2,3,3a,4,7,8-hexahydro-1H-azulen-6-yl]methyl acetate has a molecular weight of 280.41 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,8aS)-3-(2-hydroxypropan-2-yl)-8a-methyl-2,3,3a,4,7,8-hexahydro-1H-azulen-6-yl]methyl acetate is sourced from PubChem (CID 42638974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).