(3aR,4R,6aR)-4-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]

C18H28O5 — CID 154535606

IUPAC(3aR,4R,6aR)-4-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]
SMILESC1CCC2(CC1)OC[C@@H]([C@H]1OC[C@H]3OC4(CCCCC4)O[C@@H]13)O2
InChIInChI=1S/C18H28O5/c1-3-7-17(8-4-1)20-12-14(21-17)15-16-13(11-19-15)22-18(23-16)9-5-2-6-10-18/h13-16H,1-12H2/t13-,14+,15-,16-/m1/s1
InChIKeyGYZCROYFPOLHKL-QKPAOTATSA-N
MW324.42 g/mol
LogP2.91
Rot. Bonds1

About (3aR,4R,6aR)-4-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]

(3aR,4R,6aR)-4-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane] (PubChem CID 154535606) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is (3aR,4R,6aR)-4-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane].

Molecular Properties

Compound Name(3aR,4R,6aR)-4-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]
PubChem CID154535606
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Name(3aR,4R,6aR)-4-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]
SMILESC1CCC2(CC1)OC[C@@H]([C@H]1OC[C@H]3OC4(CCCCC4)O[C@@H]13)O2
InChIInChI=1S/C18H28O5/c1-3-7-17(8-4-1)20-12-14(21-17)15-16-13(11-19-15)22-18(23-16)9-5-2-6-10-18/h13-16H,1-12H2/t13-,14+,15-,16-/m1/s1
InChIKeyGYZCROYFPOLHKL-QKPAOTATSA-N
XLogP2.91
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,4R,6aR)-4-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6aR)-4-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]?
The IUPAC name of (3aR,4R,6aR)-4-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane] (CID 154535606) is (3aR,4R,6aR)-4-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane].
What is the SMILES notation for (3aR,4R,6aR)-4-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]?
The canonical SMILES for (3aR,4R,6aR)-4-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane] is C1CCC2(CC1)OC[C@@H]([C@H]1OC[C@H]3OC4(CCCCC4)O[C@@H]13)O2.
What is the InChIKey of (3aR,4R,6aR)-4-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]?
The InChIKey is GYZCROYFPOLHKL-QKPAOTATSA-N. The full InChI is InChI=1S/C18H28O5/c1-3-7-17(8-4-1)20-12-14(21-17)15-16-13(11-19-15)22-18(23-16)9-5-2-6-10-18/h13-16H,1-12H2/t13-,14+,15-,16-/m1/s1.
What are the key properties of (3aR,4R,6aR)-4-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane]?
(3aR,4R,6aR)-4-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane] has a molecular weight of 324.42 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6aR)-4-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclohexane] is sourced from PubChem (CID 154535606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).