(3aR,5R,6S,6aR)-2-methyl-2-propan-2-yl-5-propyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol

C12H22O4 — CID 54483492

IUPAC(3aR,5R,6S,6aR)-2-methyl-2-propan-2-yl-5-propyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILESCCC[C@H]1O[C@@H]2OC(C)(C(C)C)O[C@@H]2[C@H]1O
InChIInChI=1S/C12H22O4/c1-5-6-8-9(13)10-11(14-8)16-12(4,15-10)7(2)3/h7-11,13H,5-6H2,1-4H3/t8-,9+,10-,11-,12?/m1/s1
InChIKeyXQRFZTOEFNIQSY-JWISSMICSA-N
MW230.30 g/mol
LogP1.66
Rot. Bonds3

About (3aR,5R,6S,6aR)-2-methyl-2-propan-2-yl-5-propyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol

(3aR,5R,6S,6aR)-2-methyl-2-propan-2-yl-5-propyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (PubChem CID 54483492) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is (3aR,5R,6S,6aR)-2-methyl-2-propan-2-yl-5-propyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol.

Molecular Properties

Compound Name(3aR,5R,6S,6aR)-2-methyl-2-propan-2-yl-5-propyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
PubChem CID54483492
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name(3aR,5R,6S,6aR)-2-methyl-2-propan-2-yl-5-propyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILESCCC[C@H]1O[C@@H]2OC(C)(C(C)C)O[C@@H]2[C@H]1O
InChIInChI=1S/C12H22O4/c1-5-6-8-9(13)10-11(14-8)16-12(4,15-10)7(2)3/h7-11,13H,5-6H2,1-4H3/t8-,9+,10-,11-,12?/m1/s1
InChIKeyXQRFZTOEFNIQSY-JWISSMICSA-N
XLogP1.66
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,5R,6S,6aR)-2-methyl-2-propan-2-yl-5-propyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol with MolForge

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Related Compounds

(3aR,5R,6S,6aR)-2-butyl-2,5-dipropyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 54024306
(3aR,5R)-5-(2-hydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 159327740
(5R,6S,6aR)-5-ethyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 20848807
(3aR,5S,6R)-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 59796059
(3aS,5S,6aR)-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 89108856
(3aR,5R,6S,6aR)-6-[(2,6-dimethylphenyl)methoxy]-5-ethyl-2-methyl-2-propan-2-yl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 22825426
(3aR,5S,6R,6aR)-2,2-dimethyl-5-(methylsulfanylmethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 124541917
(3aR,6S,6aR)-2,2-dimethyl-5-prop-2-enyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 135242553
(3aR,5S,6S,7R,7aR)-5-(chloromethyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol
CID 22826240
[(5R)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl methyl carbonate
CID 59948846
[(3aR,5R,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl methyl carbonate
CID 92529691
(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

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,6aR)-2-methyl-2-propan-2-yl-5-propyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The IUPAC name of (3aR,5R,6S,6aR)-2-methyl-2-propan-2-yl-5-propyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (CID 54483492) is (3aR,5R,6S,6aR)-2-methyl-2-propan-2-yl-5-propyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol.
What is the SMILES notation for (3aR,5R,6S,6aR)-2-methyl-2-propan-2-yl-5-propyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The canonical SMILES for (3aR,5R,6S,6aR)-2-methyl-2-propan-2-yl-5-propyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is CCC[C@H]1O[C@@H]2OC(C)(C(C)C)O[C@@H]2[C@H]1O.
What is the InChIKey of (3aR,5R,6S,6aR)-2-methyl-2-propan-2-yl-5-propyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The InChIKey is XQRFZTOEFNIQSY-JWISSMICSA-N. The full InChI is InChI=1S/C12H22O4/c1-5-6-8-9(13)10-11(14-8)16-12(4,15-10)7(2)3/h7-11,13H,5-6H2,1-4H3/t8-,9+,10-,11-,12?/m1/s1.
What are the key properties of (3aR,5R,6S,6aR)-2-methyl-2-propan-2-yl-5-propyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
(3aR,5R,6S,6aR)-2-methyl-2-propan-2-yl-5-propyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol has a molecular weight of 230.30 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,6aR)-2-methyl-2-propan-2-yl-5-propyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is sourced from PubChem (CID 54483492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).