(E,3S)-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylideneoct-6-ene-1,3-diol

C14H24O4 — CID 134967770

IUPAC(E,3S)-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylideneoct-6-ene-1,3-diol
SMILESC=C(C/C=C/C[C@H]1COC(C)(C)O1)[C@@H](O)CCO
InChIInChI=1S/C14H24O4/c1-11(13(16)8-9-15)6-4-5-7-12-10-17-14(2,3)18-12/h4-5,12-13,15-16H,1,6-10H2,2-3H3/b5-4+/t12-,13-/m0/s1
InChIKeyYXNGQTIJDWSMFT-WWKJKZQJSA-N
MW256.34 g/mol
LogP1.77
Rot. Bonds7

About (E,3S)-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylideneoct-6-ene-1,3-diol

(E,3S)-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylideneoct-6-ene-1,3-diol (PubChem CID 134967770) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is (E,3S)-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylideneoct-6-ene-1,3-diol.

Molecular Properties

Compound Name(E,3S)-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylideneoct-6-ene-1,3-diol
PubChem CID134967770
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name(E,3S)-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylideneoct-6-ene-1,3-diol
SMILESC=C(C/C=C/C[C@H]1COC(C)(C)O1)[C@@H](O)CCO
InChIInChI=1S/C14H24O4/c1-11(13(16)8-9-15)6-4-5-7-12-10-17-14(2,3)18-12/h4-5,12-13,15-16H,1,6-10H2,2-3H3/b5-4+/t12-,13-/m0/s1
InChIKeyYXNGQTIJDWSMFT-WWKJKZQJSA-N
XLogP1.77
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 51.77
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
(3aS,4S,7S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4,7-diol
CID 14185483
(3aS,4R,5R,7aR)-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol
CID 11063444
(3aS,4R,5S,7aR)-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole-4,5-diol
CID 134845908
(E)-5-[(4S,5S)-5-[(E)-5-hydroxypent-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-2-en-1-ol
CID 5467361
(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
(3aR,4S,7aS)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 10630978
(1R)-1-[(4R,5S)-5-[(1S)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 11009419
(Z,4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(methoxymethoxy)pent-2-ene-1,4-diol
CID 11821409
(1R,1'R)-1,1'-((4R,5R)-2,2-Dimethyl-1,3-dioxolane-4,5-diyl)bis(prop-2-en-1-ol)
CID 12966926
5-(5-Butyl-2,2-dimethyl-[1,3]dioxolan-4-yl)-pent-4-en-2-ol
CID 24796888
(E,4R,5R)-2,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-ene-1,5-diol
CID 46849798

Frequently Asked Questions

What is the IUPAC name of (E,3S)-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylideneoct-6-ene-1,3-diol?
The IUPAC name of (E,3S)-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylideneoct-6-ene-1,3-diol (CID 134967770) is (E,3S)-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylideneoct-6-ene-1,3-diol.
What is the SMILES notation for (E,3S)-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylideneoct-6-ene-1,3-diol?
The canonical SMILES for (E,3S)-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylideneoct-6-ene-1,3-diol is C=C(C/C=C/C[C@H]1COC(C)(C)O1)[C@@H](O)CCO.
What is the InChIKey of (E,3S)-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylideneoct-6-ene-1,3-diol?
The InChIKey is YXNGQTIJDWSMFT-WWKJKZQJSA-N. The full InChI is InChI=1S/C14H24O4/c1-11(13(16)8-9-15)6-4-5-7-12-10-17-14(2,3)18-12/h4-5,12-13,15-16H,1,6-10H2,2-3H3/b5-4+/t12-,13-/m0/s1.
What are the key properties of (E,3S)-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylideneoct-6-ene-1,3-diol?
(E,3S)-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylideneoct-6-ene-1,3-diol has a molecular weight of 256.34 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-8-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylideneoct-6-ene-1,3-diol is sourced from PubChem (CID 134967770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).