(3aR,5R,6S,6aR)-5-butyl-6-(furan-3-ylmethoxy)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]

C19H28O5 — CID 18597828

IUPAC(3aR,5R,6S,6aR)-5-butyl-6-(furan-3-ylmethoxy)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]
SMILESCCCC[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]1OCc1ccoc1
InChIInChI=1S/C19H28O5/c1-2-3-7-15-16(21-13-14-8-11-20-12-14)17-18(22-15)24-19(23-17)9-5-4-6-10-19/h8,11-12,15-18H,2-7,9-10,13H2,1H3/t15-,16+,17-,18-/m1/s1
InChIKeyLMDRBIMGMSRKIW-XMTFNYHQSA-N
MW336.43 g/mol
LogP4.16
Rot. Bonds6

About (3aR,5R,6S,6aR)-5-butyl-6-(furan-3-ylmethoxy)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]

(3aR,5R,6S,6aR)-5-butyl-6-(furan-3-ylmethoxy)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane] (PubChem CID 18597828) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is (3aR,5R,6S,6aR)-5-butyl-6-(furan-3-ylmethoxy)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane].

Molecular Properties

Compound Name(3aR,5R,6S,6aR)-5-butyl-6-(furan-3-ylmethoxy)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]
PubChem CID18597828
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Name(3aR,5R,6S,6aR)-5-butyl-6-(furan-3-ylmethoxy)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]
SMILESCCCC[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]1OCc1ccoc1
InChIInChI=1S/C19H28O5/c1-2-3-7-15-16(21-13-14-8-11-20-12-14)17-18(22-15)24-19(23-17)9-5-4-6-10-19/h8,11-12,15-18H,2-7,9-10,13H2,1H3/t15-,16+,17-,18-/m1/s1
InChIKeyLMDRBIMGMSRKIW-XMTFNYHQSA-N
XLogP4.16
TPSA50.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,5R,6S,6aR)-5-butyl-6-(furan-3-ylmethoxy)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)-5-butyl-6-(furan-3-ylmethoxy)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]?
The IUPAC name of (3aR,5R,6S,6aR)-5-butyl-6-(furan-3-ylmethoxy)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane] (CID 18597828) is (3aR,5R,6S,6aR)-5-butyl-6-(furan-3-ylmethoxy)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)-5-butyl-6-(furan-3-ylmethoxy)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]?
The canonical SMILES for (3aR,5R,6S,6aR)-5-butyl-6-(furan-3-ylmethoxy)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane] is CCCC[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]1OCc1ccoc1.
What is the InChIKey of (3aR,5R,6S,6aR)-5-butyl-6-(furan-3-ylmethoxy)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]?
The InChIKey is LMDRBIMGMSRKIW-XMTFNYHQSA-N. The full InChI is InChI=1S/C19H28O5/c1-2-3-7-15-16(21-13-14-8-11-20-12-14)17-18(22-15)24-19(23-17)9-5-4-6-10-19/h8,11-12,15-18H,2-7,9-10,13H2,1H3/t15-,16+,17-,18-/m1/s1.
What are the key properties of (3aR,5R,6S,6aR)-5-butyl-6-(furan-3-ylmethoxy)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane]?
(3aR,5R,6S,6aR)-5-butyl-6-(furan-3-ylmethoxy)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane] has a molecular weight of 336.43 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,6aR)-5-butyl-6-(furan-3-ylmethoxy)spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclohexane] is sourced from PubChem (CID 18597828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).