1-[(3aR,5R,6S,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropan-2-one

C11H18O5 — CID 158335200

IUPAC1-[(3aR,5R,6S,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropan-2-one
SMILESC[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1CC(=O)CO
InChIInChI=1S/C11H18O5/c1-6-8(4-7(13)5-12)14-10-9(6)15-11(2,3)16-10/h6,8-10,12H,4-5H2,1-3H3/t6-,8+,9+,10+/m0/s1
InChIKeyNZJMRCQFFJQVRQ-JZKKDOLYSA-N
MW230.26 g/mol
LogP0.45
Rot. Bonds3

About 1-[(3aR,5R,6S,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropan-2-one

1-[(3aR,5R,6S,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropan-2-one (PubChem CID 158335200) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is 1-[(3aR,5R,6S,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropan-2-one.

Molecular Properties

Compound Name1-[(3aR,5R,6S,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropan-2-one
PubChem CID158335200
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name1-[(3aR,5R,6S,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropan-2-one
SMILESC[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1CC(=O)CO
InChIInChI=1S/C11H18O5/c1-6-8(4-7(13)5-12)14-10-9(6)15-11(2,3)16-10/h6,8-10,12H,4-5H2,1-3H3/t6-,8+,9+,10+/m0/s1
InChIKeyNZJMRCQFFJQVRQ-JZKKDOLYSA-N
XLogP0.45
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3aR,5R,6S,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropan-2-one with MolForge

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Related Compounds

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CID 134863978
5-[(5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-hydroxypentan-2-one
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CID 58067046
CID 58067046
1-(4-Hydroxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl)ethanone
CID 69255207
Methyl 2-hydroxy-2-(2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)acetate
CID 71182490
2-Hydroxy-2-(2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)acetic acid
CID 71182492
(3aR,6R,6aR)-6-hydroxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,3'-cyclobutane]-1'-one
CID 163870853
(3aR,5R)-5-(hydroxymethyl)-2,2-dimethyl-5-propyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-one
CID 170369431
ethyl (2R,3R)-3-[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3-dihydroxypropanoate
CID 25107877
1-[(3aR,5R,6S,6aR)-6-hydroxy-5-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]butan-2-one
CID 102585525
1-[(3aR,5R,6S,6aR)-6-hydroxy-5-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]pentan-2-one
CID 102585526
(3S,4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-3-methylhexan-2-one
CID 125508417

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,5R,6S,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropan-2-one?
The IUPAC name of 1-[(3aR,5R,6S,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropan-2-one (CID 158335200) is 1-[(3aR,5R,6S,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropan-2-one.
What is the SMILES notation for 1-[(3aR,5R,6S,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropan-2-one?
The canonical SMILES for 1-[(3aR,5R,6S,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropan-2-one is C[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1CC(=O)CO.
What is the InChIKey of 1-[(3aR,5R,6S,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropan-2-one?
The InChIKey is NZJMRCQFFJQVRQ-JZKKDOLYSA-N. The full InChI is InChI=1S/C11H18O5/c1-6-8(4-7(13)5-12)14-10-9(6)15-11(2,3)16-10/h6,8-10,12H,4-5H2,1-3H3/t6-,8+,9+,10+/m0/s1.
What are the key properties of 1-[(3aR,5R,6S,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropan-2-one?
1-[(3aR,5R,6S,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropan-2-one has a molecular weight of 230.26 g/mol, XLogP of 0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,5R,6S,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-hydroxypropan-2-one is sourced from PubChem (CID 158335200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).