(2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl](313C)but-3-yne-1,2-diol

C9H14O4 — CID 11148148

IUPAC(2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl](313C)but-3-yne-1,2-diol
SMILESC#[13C][C@](O)(CO)[C@H]1COC(C)(C)O1
InChIInChI=1S/C9H14O4/c1-4-9(11,6-10)7-5-12-8(2,3)13-7/h1,7,10-11H,5-6H2,2-3H3/t7-,9+/m1/s1/i4+1
InChIKeyUDSGHEJAGZLAMO-DAFGXJKDSA-N
MW187.20 g/mol
LogP-0.51
Rot. Bonds2

About (2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl](313C)but-3-yne-1,2-diol

(2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl](313C)but-3-yne-1,2-diol (PubChem CID 11148148) has the molecular formula C9H14O4 and a molecular weight of 187.20 g/mol. Its IUPAC name is (2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl](313C)but-3-yne-1,2-diol.

Molecular Properties

Compound Name(2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl](313C)but-3-yne-1,2-diol
PubChem CID11148148
Molecular FormulaC9H14O4
Molecular Weight187.20 g/mol
Exact Mass187.09
IUPAC Name(2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl](313C)but-3-yne-1,2-diol
SMILESC#[13C][C@](O)(CO)[C@H]1COC(C)(C)O1
InChIInChI=1S/C9H14O4/c1-4-9(11,6-10)7-5-12-8(2,3)13-7/h1,7,10-11H,5-6H2,2-3H3/t7-,9+/m1/s1/i4+1
InChIKeyUDSGHEJAGZLAMO-DAFGXJKDSA-N
XLogP-0.51
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl](313C)but-3-yne-1,2-diol with MolForge

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Related Compounds

(3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-4-yn-3-ol
CID 101142461
2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpentan-2-ol
CID 151976958
(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methylhept-5-en-2-ol
CID 11470214
methyl (2S,3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,3-dihydroxy-2-methylbutanoate
CID 72548059
2,2-bis(2,2-dimethyl-1,3-dioxolan-4-yl)propanoic acid
CID 69412912
2-[(2S,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyloxolan-2-yl]-2-methylpropan-1-ol
CID 154708000
(4R)-4-(1,1-difluorononyl)-2,2-dimethyl-1,3-dioxolane
CID 21178127
(Z,2R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyltetradec-3-ene-1,5-diol
CID 135048432
(E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-en-1-ol
CID 11063132
2-methyl-1-(2-methyl-1,3-dioxolan-2-yl)but-3-yn-2-ol
CID 2827395
[(2R,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyloxiran-2-yl]methanol
CID 131201511
1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 68974036

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl](313C)but-3-yne-1,2-diol?
The IUPAC name of (2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl](313C)but-3-yne-1,2-diol (CID 11148148) is (2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl](313C)but-3-yne-1,2-diol.
What is the SMILES notation for (2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl](313C)but-3-yne-1,2-diol?
The canonical SMILES for (2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl](313C)but-3-yne-1,2-diol is C#[13C][C@](O)(CO)[C@H]1COC(C)(C)O1.
What is the InChIKey of (2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl](313C)but-3-yne-1,2-diol?
The InChIKey is UDSGHEJAGZLAMO-DAFGXJKDSA-N. The full InChI is InChI=1S/C9H14O4/c1-4-9(11,6-10)7-5-12-8(2,3)13-7/h1,7,10-11H,5-6H2,2-3H3/t7-,9+/m1/s1/i4+1.
What are the key properties of (2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl](313C)but-3-yne-1,2-diol?
(2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl](313C)but-3-yne-1,2-diol has a molecular weight of 187.20 g/mol, XLogP of -0.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl](313C)but-3-yne-1,2-diol is sourced from PubChem (CID 11148148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).