(1S)-2-methyl-1-[2-[(E)-prop-1-enyl]-1,3-dioxolan-2-yl]propane-1,2-diol

C10H18O4 — CID 135065817

IUPAC(1S)-2-methyl-1-[2-[(E)-prop-1-enyl]-1,3-dioxolan-2-yl]propane-1,2-diol
SMILESC/C=C/C1([C@@H](O)C(C)(C)O)OCCO1
InChIInChI=1S/C10H18O4/c1-4-5-10(13-6-7-14-10)8(11)9(2,3)12/h4-5,8,11-12H,6-7H2,1-3H3/b5-4+/t8-/m0/s1
InChIKeyDMCBNUFYAOSNLB-ZJELKQJVSA-N
MW202.25 g/mol
LogP0.44
Rot. Bonds3

About (1S)-2-methyl-1-[2-[(E)-prop-1-enyl]-1,3-dioxolan-2-yl]propane-1,2-diol

(1S)-2-methyl-1-[2-[(E)-prop-1-enyl]-1,3-dioxolan-2-yl]propane-1,2-diol (PubChem CID 135065817) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is (1S)-2-methyl-1-[2-[(E)-prop-1-enyl]-1,3-dioxolan-2-yl]propane-1,2-diol.

Molecular Properties

Compound Name(1S)-2-methyl-1-[2-[(E)-prop-1-enyl]-1,3-dioxolan-2-yl]propane-1,2-diol
PubChem CID135065817
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name(1S)-2-methyl-1-[2-[(E)-prop-1-enyl]-1,3-dioxolan-2-yl]propane-1,2-diol
SMILESC/C=C/C1([C@@H](O)C(C)(C)O)OCCO1
InChIInChI=1S/C10H18O4/c1-4-5-10(13-6-7-14-10)8(11)9(2,3)12/h4-5,8,11-12H,6-7H2,1-3H3/b5-4+/t8-/m0/s1
InChIKeyDMCBNUFYAOSNLB-ZJELKQJVSA-N
XLogP0.44
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 50.44
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

(3aS,4R,6aR)-2,2-dimethyl-2H,3aH,4H,6aH-cyclopenta[d][1,3]dioxol-4-ol
CID 10953760
Isoaspinonene
CID 21635251
(3aS,4R,5S,7aR)-5-methoxy-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 10608081
(3Ar,7ar)-2,2-dimethyl-1,3-benzodioxole-3a(7ah)-methanol
CID 10749936
(2R)-3,3-difluoro-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propane-1,2-diol
CID 118012903
(2R)-1,1-difluoro-3-sulfanyloxy-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propan-2-ol
CID 126723241
(2R)-3,3-difluoro-2-[(5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propane-1,2-diol
CID 129150139
3,3-difluoro-2-[(4R,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propane-1,2-diol
CID 156259523
(2R)-2-[(4S,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]-3,3,3-trifluoropropane-1,2-diol
CID 169068433
2-[(4S,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]-3,3,3-trifluoropropane-1,2-diol
CID 169778738
1-(2,5-dimethoxy-2H-furan-5-yl)propan-1-ol
CID 332603
2-(2,5-dimethoxy-2H-furan-5-yl)propan-2-ol
CID 139644805

Frequently Asked Questions

What is the IUPAC name of (1S)-2-methyl-1-[2-[(E)-prop-1-enyl]-1,3-dioxolan-2-yl]propane-1,2-diol?
The IUPAC name of (1S)-2-methyl-1-[2-[(E)-prop-1-enyl]-1,3-dioxolan-2-yl]propane-1,2-diol (CID 135065817) is (1S)-2-methyl-1-[2-[(E)-prop-1-enyl]-1,3-dioxolan-2-yl]propane-1,2-diol.
What is the SMILES notation for (1S)-2-methyl-1-[2-[(E)-prop-1-enyl]-1,3-dioxolan-2-yl]propane-1,2-diol?
The canonical SMILES for (1S)-2-methyl-1-[2-[(E)-prop-1-enyl]-1,3-dioxolan-2-yl]propane-1,2-diol is C/C=C/C1([C@@H](O)C(C)(C)O)OCCO1.
What is the InChIKey of (1S)-2-methyl-1-[2-[(E)-prop-1-enyl]-1,3-dioxolan-2-yl]propane-1,2-diol?
The InChIKey is DMCBNUFYAOSNLB-ZJELKQJVSA-N. The full InChI is InChI=1S/C10H18O4/c1-4-5-10(13-6-7-14-10)8(11)9(2,3)12/h4-5,8,11-12H,6-7H2,1-3H3/b5-4+/t8-/m0/s1.
What are the key properties of (1S)-2-methyl-1-[2-[(E)-prop-1-enyl]-1,3-dioxolan-2-yl]propane-1,2-diol?
(1S)-2-methyl-1-[2-[(E)-prop-1-enyl]-1,3-dioxolan-2-yl]propane-1,2-diol has a molecular weight of 202.25 g/mol, XLogP of 0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-methyl-1-[2-[(E)-prop-1-enyl]-1,3-dioxolan-2-yl]propane-1,2-diol is sourced from PubChem (CID 135065817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).