3-hepta-1,3-dienyl-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol

C14H20O4 — CID 72790071

IUPAC3-hepta-1,3-dienyl-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
SMILESCCCC=CC=CC1=C(CO)C(O)C2OC2C1O
InChIInChI=1S/C14H20O4/c1-2-3-4-5-6-7-9-10(8-15)12(17)14-13(18-14)11(9)16/h4-7,11-17H,2-3,8H2,1H3
InChIKeyBMXTZUMHRVMCPL-UHFFFAOYSA-N
MW252.31 g/mol
LogP0.69
Rot. Bonds5

About 3-hepta-1,3-dienyl-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol

3-hepta-1,3-dienyl-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol (PubChem CID 72790071) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 3-hepta-1,3-dienyl-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol.

Molecular Properties

Compound Name3-hepta-1,3-dienyl-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
PubChem CID72790071
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name3-hepta-1,3-dienyl-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
SMILESCCCC=CC=CC1=C(CO)C(O)C2OC2C1O
InChIInChI=1S/C14H20O4/c1-2-3-4-5-6-7-9-10(8-15)12(17)14-13(18-14)11(9)16/h4-7,11-17H,2-3,8H2,1H3
InChIKeyBMXTZUMHRVMCPL-UHFFFAOYSA-N
XLogP0.69
TPSA73.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(5R)-3-[(1E,3E)-hepta-1,3-dienyl]-5-hydroxy-2-(hydroxymethyl)cyclohex-2-en-1-one
CID 125416426
3-methylundeca-2,5,7-triene
CID 56999548
(10Z)-hexadeca-10,12-dien-1-ol
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(6Z,10Z,12E)-hexadeca-6,10,12-trien-1-ol
CID 177468208
deca-4,6-diene-1,2-diol
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(1aR,2R,4aR,7R,8aS)-3-hept-1-enyl-4-(hydroxymethyl)-6,6-dimethyl-2,4a,7,8-tetrahydro-1aH-oxireno[2,3-e]chromene-2,7-diol
CID 156581907
(1aS,2R,4aS,7S,8aS)-3-[(E)-hept-1-enyl]-4-(hydroxymethyl)-6,6-dimethyl-2,4a,7,8-tetrahydro-1aH-oxireno[2,3-e]chromene-2,7-diol
CID 162868422
octa-2,4-dien-1-amine
CID 3847298
(3E)-nona-3,5-dien-2-one
CID 131243861
hepta-1,3-dienylboronic acid
CID 85176249
(3R,4R,5S,6R)-6-(hydroxymethyl)-5-[(E)-pent-1-enoxy]oxane-2,3,4-triol
CID 155288544
(2S,3R,4R,5S)-2-[(2E,4E,6E)-deca-2,4,6-trien-2-yl]-5-methyloxane-3,4-diol
CID 163007353

Frequently Asked Questions

What is the IUPAC name of 3-hepta-1,3-dienyl-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol?
The IUPAC name of 3-hepta-1,3-dienyl-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol (CID 72790071) is 3-hepta-1,3-dienyl-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol.
What is the SMILES notation for 3-hepta-1,3-dienyl-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol?
The canonical SMILES for 3-hepta-1,3-dienyl-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol is CCCC=CC=CC1=C(CO)C(O)C2OC2C1O.
What is the InChIKey of 3-hepta-1,3-dienyl-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol?
The InChIKey is BMXTZUMHRVMCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-2-3-4-5-6-7-9-10(8-15)12(17)14-13(18-14)11(9)16/h4-7,11-17H,2-3,8H2,1H3.
What are the key properties of 3-hepta-1,3-dienyl-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol?
3-hepta-1,3-dienyl-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol has a molecular weight of 252.31 g/mol, XLogP of 0.69, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hepta-1,3-dienyl-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol is sourced from PubChem (CID 72790071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).