(3aR,5R,6S,6aR)-6-[(5-fluoro-3-methylfuran-2-yl)methoxy]-5-(2-methylpropyl)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]

C20H29FO5 — CID 18597822

IUPAC(3aR,5R,6S,6aR)-6-[(5-fluoro-3-methylfuran-2-yl)methoxy]-5-(2-methylpropyl)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]
SMILESCc1cc(F)oc1CO[C@@H]1[C@H]2OC3(CCCCC3)O[C@H]2O[C@@H]1CC(C)C
InChIInChI=1S/C20H29FO5/c1-12(2)9-14-17(22-11-15-13(3)10-16(21)23-15)18-19(24-14)26-20(25-18)7-5-4-6-8-20/h10,12,14,17-19H,4-9,11H2,1-3H3/t14-,17+,18-,19-/m1/s1
InChIKeyIJRQUGPLLBHENO-ZWQIFLOQSA-N
MW368.45 g/mol
LogP4.46
Rot. Bonds5

About (3aR,5R,6S,6aR)-6-[(5-fluoro-3-methylfuran-2-yl)methoxy]-5-(2-methylpropyl)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]

(3aR,5R,6S,6aR)-6-[(5-fluoro-3-methylfuran-2-yl)methoxy]-5-(2-methylpropyl)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane] (PubChem CID 18597822) has the molecular formula C20H29FO5 and a molecular weight of 368.45 g/mol. Its IUPAC name is (3aR,5R,6S,6aR)-6-[(5-fluoro-3-methylfuran-2-yl)methoxy]-5-(2-methylpropyl)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane].

Molecular Properties

Compound Name(3aR,5R,6S,6aR)-6-[(5-fluoro-3-methylfuran-2-yl)methoxy]-5-(2-methylpropyl)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]
PubChem CID18597822
Molecular FormulaC20H29FO5
Molecular Weight368.45 g/mol
Exact Mass368.20
IUPAC Name(3aR,5R,6S,6aR)-6-[(5-fluoro-3-methylfuran-2-yl)methoxy]-5-(2-methylpropyl)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]
SMILESCc1cc(F)oc1CO[C@@H]1[C@H]2OC3(CCCCC3)O[C@H]2O[C@@H]1CC(C)C
InChIInChI=1S/C20H29FO5/c1-12(2)9-14-17(22-11-15-13(3)10-16(21)23-15)18-19(24-14)26-20(25-18)7-5-4-6-8-20/h10,12,14,17-19H,4-9,11H2,1-3H3/t14-,17+,18-,19-/m1/s1
InChIKeyIJRQUGPLLBHENO-ZWQIFLOQSA-N
XLogP4.46
TPSA50.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,5R,6S,6aR)-6-[(5-fluoro-3-methylfuran-2-yl)methoxy]-5-(2-methylpropyl)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,6aR)-6-[(5-fluoro-3-methylfuran-2-yl)methoxy]-5-(2-methylpropyl)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]?
The IUPAC name of (3aR,5R,6S,6aR)-6-[(5-fluoro-3-methylfuran-2-yl)methoxy]-5-(2-methylpropyl)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane] (CID 18597822) is (3aR,5R,6S,6aR)-6-[(5-fluoro-3-methylfuran-2-yl)methoxy]-5-(2-methylpropyl)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane].
What is the SMILES notation for (3aR,5R,6S,6aR)-6-[(5-fluoro-3-methylfuran-2-yl)methoxy]-5-(2-methylpropyl)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]?
The canonical SMILES for (3aR,5R,6S,6aR)-6-[(5-fluoro-3-methylfuran-2-yl)methoxy]-5-(2-methylpropyl)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane] is Cc1cc(F)oc1CO[C@@H]1[C@H]2OC3(CCCCC3)O[C@H]2O[C@@H]1CC(C)C.
What is the InChIKey of (3aR,5R,6S,6aR)-6-[(5-fluoro-3-methylfuran-2-yl)methoxy]-5-(2-methylpropyl)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]?
The InChIKey is IJRQUGPLLBHENO-ZWQIFLOQSA-N. The full InChI is InChI=1S/C20H29FO5/c1-12(2)9-14-17(22-11-15-13(3)10-16(21)23-15)18-19(24-14)26-20(25-18)7-5-4-6-8-20/h10,12,14,17-19H,4-9,11H2,1-3H3/t14-,17+,18-,19-/m1/s1.
What are the key properties of (3aR,5R,6S,6aR)-6-[(5-fluoro-3-methylfuran-2-yl)methoxy]-5-(2-methylpropyl)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]?
(3aR,5R,6S,6aR)-6-[(5-fluoro-3-methylfuran-2-yl)methoxy]-5-(2-methylpropyl)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane] has a molecular weight of 368.45 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,6aR)-6-[(5-fluoro-3-methylfuran-2-yl)methoxy]-5-(2-methylpropyl)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane] is sourced from PubChem (CID 18597822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).