(E,4R,5R)-2,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-ene-1,5-diol

C12H22O4 — CID 46849798

IUPAC(E,4R,5R)-2,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-ene-1,5-diol
SMILESC/C(=C\[C@@H](C)[C@H](O)CC1(C)OCCO1)CO
InChIInChI=1S/C12H22O4/c1-9(8-13)6-10(2)11(14)7-12(3)15-4-5-16-12/h6,10-11,13-14H,4-5,7-8H2,1-3H3/b9-6+/t10-,11-/m1/s1
InChIKeyMPBJPJACBRAMCU-WHTZOINASA-N
MW230.30 g/mol
LogP1.08
Rot. Bonds5

About (E,4R,5R)-2,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-ene-1,5-diol

(E,4R,5R)-2,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-ene-1,5-diol (PubChem CID 46849798) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is (E,4R,5R)-2,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-ene-1,5-diol.

Molecular Properties

Compound Name(E,4R,5R)-2,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-ene-1,5-diol
PubChem CID46849798
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name(E,4R,5R)-2,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-ene-1,5-diol
SMILESC/C(=C\[C@@H](C)[C@H](O)CC1(C)OCCO1)CO
InChIInChI=1S/C12H22O4/c1-9(8-13)6-10(2)11(14)7-12(3)15-4-5-16-12/h6,10-11,13-14H,4-5,7-8H2,1-3H3/b9-6+/t10-,11-/m1/s1
InChIKeyMPBJPJACBRAMCU-WHTZOINASA-N
XLogP1.08
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E,4R,5R)-2,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-ene-1,5-diol with MolForge

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Related Compounds

(5E,10E)-2,6,10-trimethyl-13-(2-methyl-1,3-dioxolan-2-yl)trideca-5,10-dien-4-ol
CID 49797963
(Z)-4-(2,2-dimethyl-1,3-dioxan-5-yl)-1-(2-methyl-1,3-dioxolan-2-yl)but-3-en-2-ol
CID 5469853
(2Z)-2-[(6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethanol
CID 11107412
(E,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-2-en-1-ol
CID 12164130
(2S,3R)-3-methyl-1-(2-methyl-1,3-dioxolan-2-yl)pent-4-en-2-ol
CID 25147325
(Z,3S,4S)-3-(methoxymethoxy)-2,6-dimethyldec-5-en-4-ol
CID 101696243
(Z,3S,4S)-3-(methoxymethoxy)-2,6-dimethyloct-5-en-4-ol
CID 101696244
(2S)-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,6-dimethyloct-6-en-1-ol
CID 123276701
(5R,7R)-2,2,9-trimethyl-1,3-dioxaspiro[4.4]non-8-en-7-ol
CID 130809138
(5R,7S)-2,2,9-trimethyl-1,3-dioxaspiro[4.4]non-8-en-7-ol
CID 130877533
(E,3S,4S)-3-(methoxymethoxy)-2,6-dimethyldec-5-en-4-ol
CID 134892497
(8-Methyl-1,4-dioxaspiro[4.5]dec-8-en-6-yl)methanol
CID 134906254

Frequently Asked Questions

What is the IUPAC name of (E,4R,5R)-2,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-ene-1,5-diol?
The IUPAC name of (E,4R,5R)-2,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-ene-1,5-diol (CID 46849798) is (E,4R,5R)-2,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-ene-1,5-diol.
What is the SMILES notation for (E,4R,5R)-2,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-ene-1,5-diol?
The canonical SMILES for (E,4R,5R)-2,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-ene-1,5-diol is C/C(=C\[C@@H](C)[C@H](O)CC1(C)OCCO1)CO.
What is the InChIKey of (E,4R,5R)-2,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-ene-1,5-diol?
The InChIKey is MPBJPJACBRAMCU-WHTZOINASA-N. The full InChI is InChI=1S/C12H22O4/c1-9(8-13)6-10(2)11(14)7-12(3)15-4-5-16-12/h6,10-11,13-14H,4-5,7-8H2,1-3H3/b9-6+/t10-,11-/m1/s1.
What are the key properties of (E,4R,5R)-2,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-ene-1,5-diol?
(E,4R,5R)-2,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-ene-1,5-diol has a molecular weight of 230.30 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R,5R)-2,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-ene-1,5-diol is sourced from PubChem (CID 46849798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).