[(3S,3aR,6R,6aR)-6-(2-cyclopropylacetyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 8-(oxiran-2-yl)octanoate

C21H32O7 — CID 134386575

IUPAC[(3S,3aR,6R,6aR)-6-(2-cyclopropylacetyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 8-(oxiran-2-yl)octanoate
SMILESO=C(CCCCCCCC1CO1)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)CC1CC1
InChIInChI=1S/C21H32O7/c22-18(7-5-3-1-2-4-6-15-11-24-15)27-16-12-25-21-17(13-26-20(16)21)28-19(23)10-14-8-9-14/h14-17,20-21H,1-13H2/t15?,16-,17+,20+,21+/m0/s1
InChIKeyDJOBNFLRHZUNCO-VUXMUVPOSA-N
MW396.48 g/mol
LogP2.54
Rot. Bonds12

About [(3S,3aR,6R,6aR)-6-(2-cyclopropylacetyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 8-(oxiran-2-yl)octanoate

[(3S,3aR,6R,6aR)-6-(2-cyclopropylacetyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 8-(oxiran-2-yl)octanoate (PubChem CID 134386575) has the molecular formula C21H32O7 and a molecular weight of 396.48 g/mol. Its IUPAC name is [(3S,3aR,6R,6aR)-6-(2-cyclopropylacetyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 8-(oxiran-2-yl)octanoate.

Molecular Properties

Compound Name[(3S,3aR,6R,6aR)-6-(2-cyclopropylacetyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 8-(oxiran-2-yl)octanoate
PubChem CID134386575
Molecular FormulaC21H32O7
Molecular Weight396.48 g/mol
Exact Mass396.21
IUPAC Name[(3S,3aR,6R,6aR)-6-(2-cyclopropylacetyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 8-(oxiran-2-yl)octanoate
SMILESO=C(CCCCCCCC1CO1)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)CC1CC1
InChIInChI=1S/C21H32O7/c22-18(7-5-3-1-2-4-6-15-11-24-15)27-16-12-25-21-17(13-26-20(16)21)28-19(23)10-14-8-9-14/h14-17,20-21H,1-13H2/t15?,16-,17+,20+,21+/m0/s1
InChIKeyDJOBNFLRHZUNCO-VUXMUVPOSA-N
XLogP2.54
TPSA83.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(3S,3aR,6R,6aR)-6-(2-cyclopropylacetyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 8-(oxiran-2-yl)octanoate with MolForge

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Related Compounds

methyl 6-(oxiran-2-yl)hexanoate
CID 71401806
(3-butanoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) pentanoate
CID 77273169
[(3R,6R)-3-pentoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] heptanoate
CID 143843117
4-[[(3S,3aR,6R,6aR)-6-(3-carboxypropanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-4-oxobutanoic acid
CID 90139075
[6-[8-[3-[[3-[(3-ethyloxiran-2-yl)methyl]oxiran-2-yl]methyl]oxiran-2-yl]octanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 8-[3-[[3-[(3-ethyloxiran-2-yl)methyl]oxiran-2-yl]methyl]oxiran-2-yl]octanoate;[6-[8-(3-octyloxiran-2-yl)octanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 8-(3-octyloxiran-2-yl)octanoate;[6-[8-[3-[(3-pentyloxiran-2-yl)methyl]oxiran-2-yl]octanoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 8-[3-[(3-pentyloxiran-2-yl)methyl]oxiran-2-yl]octanoate
CID 161375354
[6-(4-oxopentanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-oxopentanoate
CID 59456178
tert-butyl 9-(oxiran-2-yl)nonanoate
CID 121288864
5-[[(3S,3aR,6S,6aR)-3-(5-oxohexanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-oxopentanoic acid
CID 118404310
ethane;(3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) pentanoate
CID 176936995
methyl 8-[4-(2-methoxy-2-oxoethyl)cyclohexyl]octanoate
CID 4068552
5-[(2S)-oxiran-2-yl]pentanoic acid
CID 124512995
hexyl 7-(oxiran-2-yl)heptanoate
CID 170189676

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6R,6aR)-6-(2-cyclopropylacetyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 8-(oxiran-2-yl)octanoate?
The IUPAC name of [(3S,3aR,6R,6aR)-6-(2-cyclopropylacetyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 8-(oxiran-2-yl)octanoate (CID 134386575) is [(3S,3aR,6R,6aR)-6-(2-cyclopropylacetyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 8-(oxiran-2-yl)octanoate.
What is the SMILES notation for [(3S,3aR,6R,6aR)-6-(2-cyclopropylacetyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 8-(oxiran-2-yl)octanoate?
The canonical SMILES for [(3S,3aR,6R,6aR)-6-(2-cyclopropylacetyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 8-(oxiran-2-yl)octanoate is O=C(CCCCCCCC1CO1)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)CC1CC1.
What is the InChIKey of [(3S,3aR,6R,6aR)-6-(2-cyclopropylacetyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 8-(oxiran-2-yl)octanoate?
The InChIKey is DJOBNFLRHZUNCO-VUXMUVPOSA-N. The full InChI is InChI=1S/C21H32O7/c22-18(7-5-3-1-2-4-6-15-11-24-15)27-16-12-25-21-17(13-26-20(16)21)28-19(23)10-14-8-9-14/h14-17,20-21H,1-13H2/t15?,16-,17+,20+,21+/m0/s1.
What are the key properties of [(3S,3aR,6R,6aR)-6-(2-cyclopropylacetyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 8-(oxiran-2-yl)octanoate?
[(3S,3aR,6R,6aR)-6-(2-cyclopropylacetyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 8-(oxiran-2-yl)octanoate has a molecular weight of 396.48 g/mol, XLogP of 2.54, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6R,6aR)-6-(2-cyclopropylacetyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 8-(oxiran-2-yl)octanoate is sourced from PubChem (CID 134386575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).