[(3S,3aR,6R,6aR)-3-[(4-methylphenoxy)methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzoate

C22H24O6 — CID 59129921

IUPAC[(3S,3aR,6R,6aR)-3-[(4-methylphenoxy)methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzoate
SMILESCc1ccc(OCO[C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H24O6/c1-14-3-7-16(8-4-14)22(23)28-19-12-25-20-18(11-24-21(19)20)27-13-26-17-9-5-15(2)6-10-17/h3-10,18-21H,11-13H2,1-2H3/t18-,19+,20+,21+/m0/s1
InChIKeyYIARGNBVSCRLOE-DOIPELPJSA-N
MW384.43 g/mol
LogP3.05
Rot. Bonds6

About [(3S,3aR,6R,6aR)-3-[(4-methylphenoxy)methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzoate

[(3S,3aR,6R,6aR)-3-[(4-methylphenoxy)methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzoate (PubChem CID 59129921) has the molecular formula C22H24O6 and a molecular weight of 384.43 g/mol. Its IUPAC name is [(3S,3aR,6R,6aR)-3-[(4-methylphenoxy)methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[(3S,3aR,6R,6aR)-3-[(4-methylphenoxy)methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzoate
PubChem CID59129921
Molecular FormulaC22H24O6
Molecular Weight384.43 g/mol
Exact Mass384.16
IUPAC Name[(3S,3aR,6R,6aR)-3-[(4-methylphenoxy)methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzoate
SMILESCc1ccc(OCO[C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H24O6/c1-14-3-7-16(8-4-14)22(23)28-19-12-25-20-18(11-24-21(19)20)27-13-26-17-9-5-15(2)6-10-17/h3-10,18-21H,11-13H2,1-2H3/t18-,19+,20+,21+/m0/s1
InChIKeyYIARGNBVSCRLOE-DOIPELPJSA-N
XLogP3.05
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6R,6aR)-3-[(4-methylphenoxy)methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzoate?
The IUPAC name of [(3S,3aR,6R,6aR)-3-[(4-methylphenoxy)methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzoate (CID 59129921) is [(3S,3aR,6R,6aR)-3-[(4-methylphenoxy)methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzoate.
What is the SMILES notation for [(3S,3aR,6R,6aR)-3-[(4-methylphenoxy)methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzoate?
The canonical SMILES for [(3S,3aR,6R,6aR)-3-[(4-methylphenoxy)methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzoate is Cc1ccc(OCO[C@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(3S,3aR,6R,6aR)-3-[(4-methylphenoxy)methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzoate?
The InChIKey is YIARGNBVSCRLOE-DOIPELPJSA-N. The full InChI is InChI=1S/C22H24O6/c1-14-3-7-16(8-4-14)22(23)28-19-12-25-20-18(11-24-21(19)20)27-13-26-17-9-5-15(2)6-10-17/h3-10,18-21H,11-13H2,1-2H3/t18-,19+,20+,21+/m0/s1.
What are the key properties of [(3S,3aR,6R,6aR)-3-[(4-methylphenoxy)methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzoate?
[(3S,3aR,6R,6aR)-3-[(4-methylphenoxy)methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzoate has a molecular weight of 384.43 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6R,6aR)-3-[(4-methylphenoxy)methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzoate is sourced from PubChem (CID 59129921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).