(3aR,5R,6S,6aR)-5-[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]-6-[(2-fluorofuran-3-yl)methoxy]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]

C21H27FO7 — CID 18597723

IUPAC(3aR,5R,6S,6aR)-5-[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]-6-[(2-fluorofuran-3-yl)methoxy]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]
SMILESFc1occc1CO[C@@H]1[C@H]2OC3(CCCC3)O[C@H]2O[C@@H]1[C@H]1COC2(CCCC2)O1
InChIInChI=1S/C21H27FO7/c22-18-13(5-10-23-18)11-24-16-15(14-12-25-20(27-14)6-1-2-7-20)26-19-17(16)28-21(29-19)8-3-4-9-21/h5,10,14-17,19H,1-4,6-9,11-12H2/t14-,15-,16+,17-,19-/m1/s1
InChIKeyWLRDRTYNQPVEEZ-OGJJZOIMSA-N
MW410.44 g/mol
LogP3.40
Rot. Bonds4

About (3aR,5R,6S,6aR)-5-[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]-6-[(2-fluorofuran-3-yl)methoxy]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]

(3aR,5R,6S,6aR)-5-[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]-6-[(2-fluorofuran-3-yl)methoxy]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane] (PubChem CID 18597723) has the molecular formula C21H27FO7 and a molecular weight of 410.44 g/mol. Its IUPAC name is (3aR,5R,6S,6aR)-5-[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]-6-[(2-fluorofuran-3-yl)methoxy]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane].

Molecular Properties

Compound Name(3aR,5R,6S,6aR)-5-[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]-6-[(2-fluorofuran-3-yl)methoxy]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]
PubChem CID18597723
Molecular FormulaC21H27FO7
Molecular Weight410.44 g/mol
Exact Mass410.17
IUPAC Name(3aR,5R,6S,6aR)-5-[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]-6-[(2-fluorofuran-3-yl)methoxy]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]
SMILESFc1occc1CO[C@@H]1[C@H]2OC3(CCCC3)O[C@H]2O[C@@H]1[C@H]1COC2(CCCC2)O1
InChIInChI=1S/C21H27FO7/c22-18-13(5-10-23-18)11-24-16-15(14-12-25-20(27-14)6-1-2-7-20)26-19-17(16)28-21(29-19)8-3-4-9-21/h5,10,14-17,19H,1-4,6-9,11-12H2/t14-,15-,16+,17-,19-/m1/s1
InChIKeyWLRDRTYNQPVEEZ-OGJJZOIMSA-N
XLogP3.40
TPSA68.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3aR,5R,6S,6aR)-5-[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]-6-[(2-fluorofuran-3-yl)methoxy]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,6aR)-5-[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]-6-[(2-fluorofuran-3-yl)methoxy]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]?
The IUPAC name of (3aR,5R,6S,6aR)-5-[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]-6-[(2-fluorofuran-3-yl)methoxy]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane] (CID 18597723) is (3aR,5R,6S,6aR)-5-[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]-6-[(2-fluorofuran-3-yl)methoxy]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane].
What is the SMILES notation for (3aR,5R,6S,6aR)-5-[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]-6-[(2-fluorofuran-3-yl)methoxy]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]?
The canonical SMILES for (3aR,5R,6S,6aR)-5-[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]-6-[(2-fluorofuran-3-yl)methoxy]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane] is Fc1occc1CO[C@@H]1[C@H]2OC3(CCCC3)O[C@H]2O[C@@H]1[C@H]1COC2(CCCC2)O1.
What is the InChIKey of (3aR,5R,6S,6aR)-5-[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]-6-[(2-fluorofuran-3-yl)methoxy]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]?
The InChIKey is WLRDRTYNQPVEEZ-OGJJZOIMSA-N. The full InChI is InChI=1S/C21H27FO7/c22-18-13(5-10-23-18)11-24-16-15(14-12-25-20(27-14)6-1-2-7-20)26-19-17(16)28-21(29-19)8-3-4-9-21/h5,10,14-17,19H,1-4,6-9,11-12H2/t14-,15-,16+,17-,19-/m1/s1.
What are the key properties of (3aR,5R,6S,6aR)-5-[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]-6-[(2-fluorofuran-3-yl)methoxy]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]?
(3aR,5R,6S,6aR)-5-[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]-6-[(2-fluorofuran-3-yl)methoxy]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane] has a molecular weight of 410.44 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,6aR)-5-[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]-6-[(2-fluorofuran-3-yl)methoxy]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane] is sourced from PubChem (CID 18597723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).