(3R,4S)-7-(1,3-dioxan-2-yl)-6-methylhept-1-ene-3,4-diol

C12H22O4 — CID 101487132

IUPAC(3R,4S)-7-(1,3-dioxan-2-yl)-6-methylhept-1-ene-3,4-diol
SMILESC=C[C@@H](O)[C@@H](O)CC(C)CC1OCCCO1
InChIInChI=1S/C12H22O4/c1-3-10(13)11(14)7-9(2)8-12-15-5-4-6-16-12/h3,9-14H,1,4-8H2,2H3/t9?,10-,11+/m1/s1
InChIKeyMVHITNKKOOKEKW-ZOCYIJKUSA-N
MW230.30 g/mol
LogP1.07
Rot. Bonds6

About (3R,4S)-7-(1,3-dioxan-2-yl)-6-methylhept-1-ene-3,4-diol

(3R,4S)-7-(1,3-dioxan-2-yl)-6-methylhept-1-ene-3,4-diol (PubChem CID 101487132) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is (3R,4S)-7-(1,3-dioxan-2-yl)-6-methylhept-1-ene-3,4-diol.

Molecular Properties

Compound Name(3R,4S)-7-(1,3-dioxan-2-yl)-6-methylhept-1-ene-3,4-diol
PubChem CID101487132
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name(3R,4S)-7-(1,3-dioxan-2-yl)-6-methylhept-1-ene-3,4-diol
SMILESC=C[C@@H](O)[C@@H](O)CC(C)CC1OCCCO1
InChIInChI=1S/C12H22O4/c1-3-10(13)11(14)7-9(2)8-12-15-5-4-6-16-12/h3,9-14H,1,4-8H2,2H3/t9?,10-,11+/m1/s1
InChIKeyMVHITNKKOOKEKW-ZOCYIJKUSA-N
XLogP1.07
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,4S)-7-(1,3-dioxan-2-yl)-6-methylhept-1-ene-3,4-diol with MolForge

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Related Compounds

(2S)-1-(1,3-dioxan-2-yl)propan-2-ol
CID 14290520
2-(2-methylpropyl)-1,3-dioxane;2-(2-methylpropyl)-1,3-dioxolane
CID 157085874
1-(1,3-dioxan-2-yl)propan-2-amine
CID 82111184
1-(1,3-dioxan-2-yl)butan-2-ol
CID 130148324
3-chloroazetidine;2-(2-methylbutyl)-1,3-dioxane;propane
CID 142532435
4-(1,3-dioxolan-2-yl)-3-methylbutan-1-amine
CID 70443822
2-ethyl-1,3-dioxane;bis(prop-2-enoic acid)
CID 161100556
3-methyl-1-(oxolan-2-yl)hexan-1-ol
CID 65331190
1-(1,3-dioxolan-2-yl)-N,4-dimethylheptan-2-amine
CID 103546603
(2S,3R)-2-[(2S)-but-3-en-2-yl]oxan-3-ol
CID 11240621
(2R,3S)-2-[(2R)-but-3-en-2-yl]oxan-3-ol
CID 46895046
(3R)-3-[(2R)-1-(1,3-dioxan-2-yl)propan-2-yl]-3-prop-2-enylcyclohexan-1-one
CID 177402966

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-7-(1,3-dioxan-2-yl)-6-methylhept-1-ene-3,4-diol?
The IUPAC name of (3R,4S)-7-(1,3-dioxan-2-yl)-6-methylhept-1-ene-3,4-diol (CID 101487132) is (3R,4S)-7-(1,3-dioxan-2-yl)-6-methylhept-1-ene-3,4-diol.
What is the SMILES notation for (3R,4S)-7-(1,3-dioxan-2-yl)-6-methylhept-1-ene-3,4-diol?
The canonical SMILES for (3R,4S)-7-(1,3-dioxan-2-yl)-6-methylhept-1-ene-3,4-diol is C=C[C@@H](O)[C@@H](O)CC(C)CC1OCCCO1.
What is the InChIKey of (3R,4S)-7-(1,3-dioxan-2-yl)-6-methylhept-1-ene-3,4-diol?
The InChIKey is MVHITNKKOOKEKW-ZOCYIJKUSA-N. The full InChI is InChI=1S/C12H22O4/c1-3-10(13)11(14)7-9(2)8-12-15-5-4-6-16-12/h3,9-14H,1,4-8H2,2H3/t9?,10-,11+/m1/s1.
What are the key properties of (3R,4S)-7-(1,3-dioxan-2-yl)-6-methylhept-1-ene-3,4-diol?
(3R,4S)-7-(1,3-dioxan-2-yl)-6-methylhept-1-ene-3,4-diol has a molecular weight of 230.30 g/mol, XLogP of 1.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-7-(1,3-dioxan-2-yl)-6-methylhept-1-ene-3,4-diol is sourced from PubChem (CID 101487132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).