[2-[4-[5,5-bis(hydroxymethyl)-1,3-dioxan-2-yl]phenyl]-5-(hydroxymethyl)-1,3-dioxan-5-yl]methanol;2,2-bis(hydroxymethyl)propane-1,3-diol;terephthalaldehyde

C31H44O14 — CID 161409597

IUPAC[2-[4-[5,5-bis(hydroxymethyl)-1,3-dioxan-2-yl]phenyl]-5-(hydroxymethyl)-1,3-dioxan-5-yl]methanol;2,2-bis(hydroxymethyl)propane-1,3-diol;terephthalaldehyde
SMILESO=Cc1ccc(C=O)cc1.OCC(CO)(CO)CO.OCC1(CO)COC(c2ccc(C3OCC(CO)(CO)CO3)cc2)OC1
InChIInChI=1S/C18H26O8.C8H6O2.C5H12O4/c19-5-17(6-20)9-23-15(24-10-17)13-1-2-14(4-3-13)16-25-11-18(7-21,8-22)12-26-16;9-5-7-1-2-8(6-10)4-3-7;6-1-5(2-7,3-8)4-9/h1-4,15-16,19-22H,5-12H2;1-6H;6-9H,1-4H2
InChIKeyVVHGYDYXXQNLKI-UHFFFAOYSA-N
MW640.68 g/mol
LogP-1.03
Rot. Bonds12

About [2-[4-[5,5-bis(hydroxymethyl)-1,3-dioxan-2-yl]phenyl]-5-(hydroxymethyl)-1,3-dioxan-5-yl]methanol;2,2-bis(hydroxymethyl)propane-1,3-diol;terephthalaldehyde

[2-[4-[5,5-bis(hydroxymethyl)-1,3-dioxan-2-yl]phenyl]-5-(hydroxymethyl)-1,3-dioxan-5-yl]methanol;2,2-bis(hydroxymethyl)propane-1,3-diol;terephthalaldehyde (PubChem CID 161409597) has the molecular formula C31H44O14 and a molecular weight of 640.68 g/mol. Its IUPAC name is [2-[4-[5,5-bis(hydroxymethyl)-1,3-dioxan-2-yl]phenyl]-5-(hydroxymethyl)-1,3-dioxan-5-yl]methanol;2,2-bis(hydroxymethyl)propane-1,3-diol;terephthalaldehyde.

Molecular Properties

Compound Name[2-[4-[5,5-bis(hydroxymethyl)-1,3-dioxan-2-yl]phenyl]-5-(hydroxymethyl)-1,3-dioxan-5-yl]methanol;2,2-bis(hydroxymethyl)propane-1,3-diol;terephthalaldehyde
PubChem CID161409597
Molecular FormulaC31H44O14
Molecular Weight640.68 g/mol
Exact Mass640.27
IUPAC Name[2-[4-[5,5-bis(hydroxymethyl)-1,3-dioxan-2-yl]phenyl]-5-(hydroxymethyl)-1,3-dioxan-5-yl]methanol;2,2-bis(hydroxymethyl)propane-1,3-diol;terephthalaldehyde
SMILESO=Cc1ccc(C=O)cc1.OCC(CO)(CO)CO.OCC1(CO)COC(c2ccc(C3OCC(CO)(CO)CO3)cc2)OC1
InChIInChI=1S/C18H26O8.C8H6O2.C5H12O4/c19-5-17(6-20)9-23-15(24-10-17)13-1-2-14(4-3-13)16-25-11-18(7-21,8-22)12-26-16;9-5-7-1-2-8(6-10)4-3-7;6-1-5(2-7,3-8)4-9/h1-4,15-16,19-22H,5-12H2;1-6H;6-9H,1-4H2
InChIKeyVVHGYDYXXQNLKI-UHFFFAOYSA-N
XLogP-1.03
TPSA232.90 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500640.68
LogP ≤ 5-1.03
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

Methyl 4-(5,5-dimethyl-1,3-dioxan-2-yl)benzoate
CID 705276
[4-[10-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxydecoxymethyl]phenyl]-phenylmethanone
CID 86280004
Bz(-6)Glc(b1-6)Glc(b)-O-Bn
CID 73346132
Bz(-6)Glc(b1-6)Glc(b)-O-Bz
CID 73355242
Bz(-4)Xyl(b1-2)Glc(b)-O-Bz
CID 162997602
[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-(benzoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
CID 44139749
Galectin-4-IN-3
CID 44561586
[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(E)-3-phenylprop-2-enoxy]-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] benzoate
CID 10098958
3-[(4-Methylbenzoyl)oxy]-1,4-dioxan-2-yl 4-methylbenzoate
CID 2858064
1,6,9,20-Tetramethyl-7,11,18,22,23,28-hexaoxapentacyclo[18.2.2.22,5.26,9.213,16]triaconta-2(30),3,5(29),13,15,25-hexaene-12,17-dione
CID 5247709
4-(5,5-Dimethyl-1,3-dioxan-2-yl)benzaldehyde
CID 14827744
4-(1,3-Dioxan-2-yl)benzaldehyde
CID 23080828

Frequently Asked Questions

What is the IUPAC name of [2-[4-[5,5-bis(hydroxymethyl)-1,3-dioxan-2-yl]phenyl]-5-(hydroxymethyl)-1,3-dioxan-5-yl]methanol;2,2-bis(hydroxymethyl)propane-1,3-diol;terephthalaldehyde?
The IUPAC name of [2-[4-[5,5-bis(hydroxymethyl)-1,3-dioxan-2-yl]phenyl]-5-(hydroxymethyl)-1,3-dioxan-5-yl]methanol;2,2-bis(hydroxymethyl)propane-1,3-diol;terephthalaldehyde (CID 161409597) is [2-[4-[5,5-bis(hydroxymethyl)-1,3-dioxan-2-yl]phenyl]-5-(hydroxymethyl)-1,3-dioxan-5-yl]methanol;2,2-bis(hydroxymethyl)propane-1,3-diol;terephthalaldehyde.
What is the SMILES notation for [2-[4-[5,5-bis(hydroxymethyl)-1,3-dioxan-2-yl]phenyl]-5-(hydroxymethyl)-1,3-dioxan-5-yl]methanol;2,2-bis(hydroxymethyl)propane-1,3-diol;terephthalaldehyde?
The canonical SMILES for [2-[4-[5,5-bis(hydroxymethyl)-1,3-dioxan-2-yl]phenyl]-5-(hydroxymethyl)-1,3-dioxan-5-yl]methanol;2,2-bis(hydroxymethyl)propane-1,3-diol;terephthalaldehyde is O=Cc1ccc(C=O)cc1.OCC(CO)(CO)CO.OCC1(CO)COC(c2ccc(C3OCC(CO)(CO)CO3)cc2)OC1.
What is the InChIKey of [2-[4-[5,5-bis(hydroxymethyl)-1,3-dioxan-2-yl]phenyl]-5-(hydroxymethyl)-1,3-dioxan-5-yl]methanol;2,2-bis(hydroxymethyl)propane-1,3-diol;terephthalaldehyde?
The InChIKey is VVHGYDYXXQNLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O8.C8H6O2.C5H12O4/c19-5-17(6-20)9-23-15(24-10-17)13-1-2-14(4-3-13)16-25-11-18(7-21,8-22)12-26-16;9-5-7-1-2-8(6-10)4-3-7;6-1-5(2-7,3-8)4-9/h1-4,15-16,19-22H,5-12H2;1-6H;6-9H,1-4H2.
What are the key properties of [2-[4-[5,5-bis(hydroxymethyl)-1,3-dioxan-2-yl]phenyl]-5-(hydroxymethyl)-1,3-dioxan-5-yl]methanol;2,2-bis(hydroxymethyl)propane-1,3-diol;terephthalaldehyde?
[2-[4-[5,5-bis(hydroxymethyl)-1,3-dioxan-2-yl]phenyl]-5-(hydroxymethyl)-1,3-dioxan-5-yl]methanol;2,2-bis(hydroxymethyl)propane-1,3-diol;terephthalaldehyde has a molecular weight of 640.68 g/mol, XLogP of -1.03, 12 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[5,5-bis(hydroxymethyl)-1,3-dioxan-2-yl]phenyl]-5-(hydroxymethyl)-1,3-dioxan-5-yl]methanol;2,2-bis(hydroxymethyl)propane-1,3-diol;terephthalaldehyde is sourced from PubChem (CID 161409597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).