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

C9H16O4 — CID 135038757

IUPAC(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidenepropane-1,3-diol
SMILESC=C(CO)[C@H](O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C9H16O4/c1-6(4-10)8(11)7-5-12-9(2,3)13-7/h7-8,10-11H,1,4-5H2,2-3H3/t7-,8+/m1/s1
InChIKeyPAFLHEUYHFILCE-SFYZADRCSA-N
MW188.22 g/mol
LogP0.05
Rot. Bonds3

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

(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidenepropane-1,3-diol (PubChem CID 135038757) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is (1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidenepropane-1,3-diol.

Molecular Properties

Compound Name(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidenepropane-1,3-diol
PubChem CID135038757
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidenepropane-1,3-diol
SMILESC=C(CO)[C@H](O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C9H16O4/c1-6(4-10)8(11)7-5-12-9(2,3)13-7/h7-8,10-11H,1,4-5H2,2-3H3/t7-,8+/m1/s1
InChIKeyPAFLHEUYHFILCE-SFYZADRCSA-N
XLogP0.05
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-[(4S,5S)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 10899994
1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylbut-3-en-1-ol
CID 53465510
(S)-5,5-diethoxy-3-methylene-1,2-pentanediol
CID 11052733
(1R)-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 10956243
(1R)-1-[(4R,5S)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 11009419
(E,1S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-trimethylsilylprop-2-en-1-ol
CID 11100828
(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbuta-2,3-dien-1-ol
CID 11672787
(1R,1'R)-1,1'-((4R,5R)-2,2-Dimethyl-1,3-dioxolane-4,5-diyl)bis(prop-2-en-1-ol)
CID 12966926
(1S,2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-ene-1,2-diol
CID 13758644
(1R)-1-[(4S,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 102157046
(1S)-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 102381130
(1S,2R,3S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-ene-1,2,3-triol
CID 134860235

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidenepropane-1,3-diol?
The IUPAC name of (1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidenepropane-1,3-diol (CID 135038757) is (1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidenepropane-1,3-diol.
What is the SMILES notation for (1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidenepropane-1,3-diol?
The canonical SMILES for (1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidenepropane-1,3-diol is C=C(CO)[C@H](O)[C@H]1COC(C)(C)O1.
What is the InChIKey of (1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidenepropane-1,3-diol?
The InChIKey is PAFLHEUYHFILCE-SFYZADRCSA-N. The full InChI is InChI=1S/C9H16O4/c1-6(4-10)8(11)7-5-12-9(2,3)13-7/h7-8,10-11H,1,4-5H2,2-3H3/t7-,8+/m1/s1.
What are the key properties of (1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidenepropane-1,3-diol?
(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidenepropane-1,3-diol has a molecular weight of 188.22 g/mol, XLogP of 0.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylidenepropane-1,3-diol is sourced from PubChem (CID 135038757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).