[(3S,3aR,6aR,6bS)-6-(3,3-dimethylcyclohexyl)-3,3a,4,5,5a,6,6a,6b-octahydro-1H-cyclopropa[e][2]benzofuran-3-yl] acetate

C19H30O3 — CID 139473551

IUPAC[(3S,3aR,6aR,6bS)-6-(3,3-dimethylcyclohexyl)-3,3a,4,5,5a,6,6a,6b-octahydro-1H-cyclopropa[e][2]benzofuran-3-yl] acetate
SMILESCC(=O)O[C@@H]1OC[C@H]2[C@@H]3C(CC[C@@H]12)C3C1CCCC(C)(C)C1
InChIInChI=1S/C19H30O3/c1-11(20)22-18-13-6-7-14-16(17(14)15(13)10-21-18)12-5-4-8-19(2,3)9-12/h12-18H,4-10H2,1-3H3/t12?,13-,14?,15-,16?,17+,18+/m1/s1
InChIKeyNSYBRBATWSOAGT-LRGBIWTCSA-N
MW306.45 g/mol
LogP4.01
Rot. Bonds2

About [(3S,3aR,6aR,6bS)-6-(3,3-dimethylcyclohexyl)-3,3a,4,5,5a,6,6a,6b-octahydro-1H-cyclopropa[e][2]benzofuran-3-yl] acetate

[(3S,3aR,6aR,6bS)-6-(3,3-dimethylcyclohexyl)-3,3a,4,5,5a,6,6a,6b-octahydro-1H-cyclopropa[e][2]benzofuran-3-yl] acetate (PubChem CID 139473551) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is [(3S,3aR,6aR,6bS)-6-(3,3-dimethylcyclohexyl)-3,3a,4,5,5a,6,6a,6b-octahydro-1H-cyclopropa[e][2]benzofuran-3-yl] acetate.

Molecular Properties

Compound Name[(3S,3aR,6aR,6bS)-6-(3,3-dimethylcyclohexyl)-3,3a,4,5,5a,6,6a,6b-octahydro-1H-cyclopropa[e][2]benzofuran-3-yl] acetate
PubChem CID139473551
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name[(3S,3aR,6aR,6bS)-6-(3,3-dimethylcyclohexyl)-3,3a,4,5,5a,6,6a,6b-octahydro-1H-cyclopropa[e][2]benzofuran-3-yl] acetate
SMILESCC(=O)O[C@@H]1OC[C@H]2[C@@H]3C(CC[C@@H]12)C3C1CCCC(C)(C)C1
InChIInChI=1S/C19H30O3/c1-11(20)22-18-13-6-7-14-16(17(14)15(13)10-21-18)12-5-4-8-19(2,3)9-12/h12-18H,4-10H2,1-3H3/t12?,13-,14?,15-,16?,17+,18+/m1/s1
InChIKeyNSYBRBATWSOAGT-LRGBIWTCSA-N
XLogP4.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3S,3aR,6aR,6bS)-6-(3,3-dimethylcyclohexyl)-3,3a,4,5,5a,6,6a,6b-octahydro-1H-cyclopropa[e][2]benzofuran-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6aR,6bS)-6-(3,3-dimethylcyclohexyl)-3,3a,4,5,5a,6,6a,6b-octahydro-1H-cyclopropa[e][2]benzofuran-3-yl] acetate?
The IUPAC name of [(3S,3aR,6aR,6bS)-6-(3,3-dimethylcyclohexyl)-3,3a,4,5,5a,6,6a,6b-octahydro-1H-cyclopropa[e][2]benzofuran-3-yl] acetate (CID 139473551) is [(3S,3aR,6aR,6bS)-6-(3,3-dimethylcyclohexyl)-3,3a,4,5,5a,6,6a,6b-octahydro-1H-cyclopropa[e][2]benzofuran-3-yl] acetate.
What is the SMILES notation for [(3S,3aR,6aR,6bS)-6-(3,3-dimethylcyclohexyl)-3,3a,4,5,5a,6,6a,6b-octahydro-1H-cyclopropa[e][2]benzofuran-3-yl] acetate?
The canonical SMILES for [(3S,3aR,6aR,6bS)-6-(3,3-dimethylcyclohexyl)-3,3a,4,5,5a,6,6a,6b-octahydro-1H-cyclopropa[e][2]benzofuran-3-yl] acetate is CC(=O)O[C@@H]1OC[C@H]2[C@@H]3C(CC[C@@H]12)C3C1CCCC(C)(C)C1.
What is the InChIKey of [(3S,3aR,6aR,6bS)-6-(3,3-dimethylcyclohexyl)-3,3a,4,5,5a,6,6a,6b-octahydro-1H-cyclopropa[e][2]benzofuran-3-yl] acetate?
The InChIKey is NSYBRBATWSOAGT-LRGBIWTCSA-N. The full InChI is InChI=1S/C19H30O3/c1-11(20)22-18-13-6-7-14-16(17(14)15(13)10-21-18)12-5-4-8-19(2,3)9-12/h12-18H,4-10H2,1-3H3/t12?,13-,14?,15-,16?,17+,18+/m1/s1.
What are the key properties of [(3S,3aR,6aR,6bS)-6-(3,3-dimethylcyclohexyl)-3,3a,4,5,5a,6,6a,6b-octahydro-1H-cyclopropa[e][2]benzofuran-3-yl] acetate?
[(3S,3aR,6aR,6bS)-6-(3,3-dimethylcyclohexyl)-3,3a,4,5,5a,6,6a,6b-octahydro-1H-cyclopropa[e][2]benzofuran-3-yl] acetate has a molecular weight of 306.45 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6aR,6bS)-6-(3,3-dimethylcyclohexyl)-3,3a,4,5,5a,6,6a,6b-octahydro-1H-cyclopropa[e][2]benzofuran-3-yl] acetate is sourced from PubChem (CID 139473551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).