(3aS,5S,6R,6aS)-5-ethylspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-ol;(3aS,5S,6R,6aS)-5-[(propan-2-ylamino)methyl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-ol

C24H41NO8 — CID 159162420

IUPAC(3aS,5S,6R,6aS)-5-ethylspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-ol;(3aS,5S,6R,6aS)-5-[(propan-2-ylamino)methyl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-ol
SMILESCC(C)NC[C@@H]1O[C@H]2OC3(CCCC3)O[C@H]2[C@@H]1O.CC[C@@H]1O[C@H]2OC3(CCCC3)O[C@H]2[C@@H]1O
InChIInChI=1S/C13H23NO4.C11H18O4/c1-8(2)14-7-9-10(15)11-12(16-9)18-13(17-11)5-3-4-6-13;1-2-7-8(12)9-10(13-7)15-11(14-9)5-3-4-6-11/h8-12,14-15H,3-7H2,1-2H3;7-10,12H,2-6H2,1H3/t9-,10+,11-,12-;7-,8+,9-,10-/m00/s1
InChIKeyKKQSVCKKTCOYGD-GPWHDOOWSA-N
MW471.59 g/mol
LogP1.92
Rot. Bonds4

About (3aS,5S,6R,6aS)-5-ethylspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-ol;(3aS,5S,6R,6aS)-5-[(propan-2-ylamino)methyl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-ol

(3aS,5S,6R,6aS)-5-ethylspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-ol;(3aS,5S,6R,6aS)-5-[(propan-2-ylamino)methyl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-ol (PubChem CID 159162420) has the molecular formula C24H41NO8 and a molecular weight of 471.59 g/mol. Its IUPAC name is (3aS,5S,6R,6aS)-5-ethylspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-ol;(3aS,5S,6R,6aS)-5-[(propan-2-ylamino)methyl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-ol.

Molecular Properties

Compound Name(3aS,5S,6R,6aS)-5-ethylspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-ol;(3aS,5S,6R,6aS)-5-[(propan-2-ylamino)methyl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-ol
PubChem CID159162420
Molecular FormulaC24H41NO8
Molecular Weight471.59 g/mol
Exact Mass471.28
IUPAC Name(3aS,5S,6R,6aS)-5-ethylspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-ol;(3aS,5S,6R,6aS)-5-[(propan-2-ylamino)methyl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-ol
SMILESCC(C)NC[C@@H]1O[C@H]2OC3(CCCC3)O[C@H]2[C@@H]1O.CC[C@@H]1O[C@H]2OC3(CCCC3)O[C@H]2[C@@H]1O
InChIInChI=1S/C13H23NO4.C11H18O4/c1-8(2)14-7-9-10(15)11-12(16-9)18-13(17-11)5-3-4-6-13;1-2-7-8(12)9-10(13-7)15-11(14-9)5-3-4-6-11/h8-12,14-15H,3-7H2,1-2H3;7-10,12H,2-6H2,1H3/t9-,10+,11-,12-;7-,8+,9-,10-/m00/s1
InChIKeyKKQSVCKKTCOYGD-GPWHDOOWSA-N
XLogP1.92
TPSA107.87 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3aS,5S,6R,6aS)-5-ethylspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-ol;(3aS,5S,6R,6aS)-5-[(propan-2-ylamino)methyl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5S,6R,6aS)-5-ethylspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-ol;(3aS,5S,6R,6aS)-5-[(propan-2-ylamino)methyl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-ol?
The IUPAC name of (3aS,5S,6R,6aS)-5-ethylspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-ol;(3aS,5S,6R,6aS)-5-[(propan-2-ylamino)methyl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-ol (CID 159162420) is (3aS,5S,6R,6aS)-5-ethylspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-ol;(3aS,5S,6R,6aS)-5-[(propan-2-ylamino)methyl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-ol.
What is the SMILES notation for (3aS,5S,6R,6aS)-5-ethylspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-ol;(3aS,5S,6R,6aS)-5-[(propan-2-ylamino)methyl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-ol?
The canonical SMILES for (3aS,5S,6R,6aS)-5-ethylspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-ol;(3aS,5S,6R,6aS)-5-[(propan-2-ylamino)methyl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-ol is CC(C)NC[C@@H]1O[C@H]2OC3(CCCC3)O[C@H]2[C@@H]1O.CC[C@@H]1O[C@H]2OC3(CCCC3)O[C@H]2[C@@H]1O.
What is the InChIKey of (3aS,5S,6R,6aS)-5-ethylspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-ol;(3aS,5S,6R,6aS)-5-[(propan-2-ylamino)methyl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-ol?
The InChIKey is KKQSVCKKTCOYGD-GPWHDOOWSA-N. The full InChI is InChI=1S/C13H23NO4.C11H18O4/c1-8(2)14-7-9-10(15)11-12(16-9)18-13(17-11)5-3-4-6-13;1-2-7-8(12)9-10(13-7)15-11(14-9)5-3-4-6-11/h8-12,14-15H,3-7H2,1-2H3;7-10,12H,2-6H2,1H3/t9-,10+,11-,12-;7-,8+,9-,10-/m00/s1.
What are the key properties of (3aS,5S,6R,6aS)-5-ethylspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-ol;(3aS,5S,6R,6aS)-5-[(propan-2-ylamino)methyl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-ol?
(3aS,5S,6R,6aS)-5-ethylspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-ol;(3aS,5S,6R,6aS)-5-[(propan-2-ylamino)methyl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-ol has a molecular weight of 471.59 g/mol, XLogP of 1.92, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,6R,6aS)-5-ethylspiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-ol;(3aS,5S,6R,6aS)-5-[(propan-2-ylamino)methyl]spiro[3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-2,1'-cyclopentane]-6-ol is sourced from PubChem (CID 159162420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).