(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,3-diol

C8H16O4 — CID 67908646

IUPAC(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,3-diol
SMILESCC1(C)OC[C@@H]([C@H](O)CCO)O1
InChIInChI=1S/C8H16O4/c1-8(2)11-5-7(12-8)6(10)3-4-9/h6-7,9-10H,3-5H2,1-2H3/t6-,7+/m1/s1
InChIKeyNSBFVBJTXSXPON-RQJHMYQMSA-N
MW176.21 g/mol
LogP-0.12
Rot. Bonds3

About (1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,3-diol

(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,3-diol (PubChem CID 67908646) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is (1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,3-diol.

Molecular Properties

Compound Name(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,3-diol
PubChem CID67908646
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Name(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,3-diol
SMILESCC1(C)OC[C@@H]([C@H](O)CCO)O1
InChIInChI=1S/C8H16O4/c1-8(2)11-5-7(12-8)6(10)3-4-9/h6-7,9-10H,3-5H2,1-2H3/t6-,7+/m1/s1
InChIKeyNSBFVBJTXSXPON-RQJHMYQMSA-N
XLogP-0.12
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 68974036
(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pentadecan-1-ol
CID 71567298
(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]nonan-1-ol
CID 11447934
(1S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 122451653
bis(2,2-dimethyl-1,3-dioxolan-4-yl)methanol
CID 4047032
CID 11443730
CID 11443730
(1S,2R,3S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butane-1,2,3,4-tetrol
CID 123134144
methyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxypropanoate
CID 12641503
4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3,4-trihydroxybutan-2-one
CID 101217854
(2S,3R,4R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpentane-1,3-diol
CID 14061487
(4R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-1,1-dimethoxybutan-2-one
CID 13293632
potassium (2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetate
CID 165430844

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,3-diol?
The IUPAC name of (1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,3-diol (CID 67908646) is (1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,3-diol.
What is the SMILES notation for (1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,3-diol?
The canonical SMILES for (1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,3-diol is CC1(C)OC[C@@H]([C@H](O)CCO)O1.
What is the InChIKey of (1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,3-diol?
The InChIKey is NSBFVBJTXSXPON-RQJHMYQMSA-N. The full InChI is InChI=1S/C8H16O4/c1-8(2)11-5-7(12-8)6(10)3-4-9/h6-7,9-10H,3-5H2,1-2H3/t6-,7+/m1/s1.
What are the key properties of (1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,3-diol?
(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,3-diol has a molecular weight of 176.21 g/mol, XLogP of -0.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,3-diol is sourced from PubChem (CID 67908646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).