(1S,2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-hydroxypropan-2-yl)-3-methylcyclobutan-1-ol

C13H24O4 — CID 11172601

IUPAC(1S,2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-hydroxypropan-2-yl)-3-methylcyclobutan-1-ol
SMILESCC1(C)OC[C@H]([C@@]2(C)C[C@H](O)[C@H]2C(C)(C)O)O1
InChIInChI=1S/C13H24O4/c1-11(2,15)10-8(14)6-13(10,5)9-7-16-12(3,4)17-9/h8-10,14-15H,6-7H2,1-5H3/t8-,9+,10-,13+/m0/s1
InChIKeyIXWNGALUBFOLKY-MPXOCVNLSA-N
MW244.33 g/mol
LogP1.30
Rot. Bonds2

About (1S,2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-hydroxypropan-2-yl)-3-methylcyclobutan-1-ol

(1S,2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-hydroxypropan-2-yl)-3-methylcyclobutan-1-ol (PubChem CID 11172601) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is (1S,2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-hydroxypropan-2-yl)-3-methylcyclobutan-1-ol.

Molecular Properties

Compound Name(1S,2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-hydroxypropan-2-yl)-3-methylcyclobutan-1-ol
PubChem CID11172601
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name(1S,2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-hydroxypropan-2-yl)-3-methylcyclobutan-1-ol
SMILESCC1(C)OC[C@H]([C@@]2(C)C[C@H](O)[C@H]2C(C)(C)O)O1
InChIInChI=1S/C13H24O4/c1-11(2,15)10-8(14)6-13(10,5)9-7-16-12(3,4)17-9/h8-10,14-15H,6-7H2,1-5H3/t8-,9+,10-,13+/m0/s1
InChIKeyIXWNGALUBFOLKY-MPXOCVNLSA-N
XLogP1.30
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

{2,2-Dimethoxy-6-oxaspiro[3.4]octan-7-yl}methanol
CID 137946063
(1R)-1-[(1S,2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-dihydroxyethyl]-3,3-dimethylcyclopropane-1,2-diol
CID 18596445
6-(2-Ethyl-1,3-dioxolan-2-yl)-4-methylheptane-2,4-diol
CID 10586533
(2R,3S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(hydroxymethyl)-6-methyloxan-3-ol
CID 11207339
Tetramethyl-ss-fructose
CID 129645043
2,3-Isopropylidene-o-fructofuranose
CID 129677338
1,2-Isopropylidene-o-glucofuranose
CID 129701799
2-[(2S,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyloxolan-2-yl]-2-methylpropan-1-ol
CID 154708000
(1S)-1-[(1R,2R,4S)-2-(hydroxymethyl)-3,3-dimethyl-4-(2-methyl-1,3-dioxolan-2-yl)cyclopentyl]ethanol
CID 154720137
(3S)-3-[(4R)-5-[(1R)-1-(methoxymethoxy)propyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]butan-1-ol
CID 162416382
(4S)-4-[(1S,2R)-2-(2-hydroxypropan-2-yl)-1-methylcyclobutyl]-1,3-dioxolane-2-thione
CID 11064250
2-Methyl-6-(2-methyl-1,3-dioxolan-2-yl)-3-propan-2-ylhexan-3-ol
CID 101941415

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-hydroxypropan-2-yl)-3-methylcyclobutan-1-ol?
The IUPAC name of (1S,2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-hydroxypropan-2-yl)-3-methylcyclobutan-1-ol (CID 11172601) is (1S,2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-hydroxypropan-2-yl)-3-methylcyclobutan-1-ol.
What is the SMILES notation for (1S,2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-hydroxypropan-2-yl)-3-methylcyclobutan-1-ol?
The canonical SMILES for (1S,2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-hydroxypropan-2-yl)-3-methylcyclobutan-1-ol is CC1(C)OC[C@H]([C@@]2(C)C[C@H](O)[C@H]2C(C)(C)O)O1.
What is the InChIKey of (1S,2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-hydroxypropan-2-yl)-3-methylcyclobutan-1-ol?
The InChIKey is IXWNGALUBFOLKY-MPXOCVNLSA-N. The full InChI is InChI=1S/C13H24O4/c1-11(2,15)10-8(14)6-13(10,5)9-7-16-12(3,4)17-9/h8-10,14-15H,6-7H2,1-5H3/t8-,9+,10-,13+/m0/s1.
What are the key properties of (1S,2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-hydroxypropan-2-yl)-3-methylcyclobutan-1-ol?
(1S,2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-hydroxypropan-2-yl)-3-methylcyclobutan-1-ol has a molecular weight of 244.33 g/mol, XLogP of 1.30, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-hydroxypropan-2-yl)-3-methylcyclobutan-1-ol is sourced from PubChem (CID 11172601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).