1-[(1R,3S,4R,6R)-6-[(E)-pent-2-en-4-ynyl]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pent-4-ene-2,3-diol

C15H20O4 — CID 162800848

IUPAC1-[(1R,3S,4R,6R)-6-[(E)-pent-2-en-4-ynyl]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pent-4-ene-2,3-diol
SMILESC#C/C=C/C[C@H]1O[C@@H]2C[C@H]1O[C@H]2CC(O)C(O)C=C
InChIInChI=1S/C15H20O4/c1-3-5-6-7-12-14-9-15(18-12)13(19-14)8-11(17)10(16)4-2/h1,4-6,10-17H,2,7-9H2/b6-5+/t10?,11?,12-,13+,14-,15-/m1/s1
InChIKeySUJOLGPDPVKMNS-INDSLRCGSA-N
MW264.32 g/mol
LogP0.79
Rot. Bonds6

About 1-[(1R,3S,4R,6R)-6-[(E)-pent-2-en-4-ynyl]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pent-4-ene-2,3-diol

1-[(1R,3S,4R,6R)-6-[(E)-pent-2-en-4-ynyl]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pent-4-ene-2,3-diol (PubChem CID 162800848) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is 1-[(1R,3S,4R,6R)-6-[(E)-pent-2-en-4-ynyl]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pent-4-ene-2,3-diol.

Molecular Properties

Compound Name1-[(1R,3S,4R,6R)-6-[(E)-pent-2-en-4-ynyl]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pent-4-ene-2,3-diol
PubChem CID162800848
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name1-[(1R,3S,4R,6R)-6-[(E)-pent-2-en-4-ynyl]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pent-4-ene-2,3-diol
SMILESC#C/C=C/C[C@H]1O[C@@H]2C[C@H]1O[C@H]2CC(O)C(O)C=C
InChIInChI=1S/C15H20O4/c1-3-5-6-7-12-14-9-15(18-12)13(19-14)8-11(17)10(16)4-2/h1,4-6,10-17H,2,7-9H2/b6-5+/t10?,11?,12-,13+,14-,15-/m1/s1
InChIKeySUJOLGPDPVKMNS-INDSLRCGSA-N
XLogP0.79
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(1R,3S,4R,6R)-6-[(E)-pent-2-en-4-ynyl]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pent-4-ene-2,3-diol with MolForge

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Related Compounds

(1R,3S,4R,6S,7R,9R)-3-ethyl-9-pent-2-en-4-ynyl-2,8-dioxabicyclo[5.2.1]decane-4,6-diol
CID 163185772
(1R,4S,6R,7R,9R)-4-bromo-3-ethyl-9-[(E)-pent-2-en-4-ynyl]-2,8-dioxabicyclo[5.2.1]decan-6-ol
CID 140650956
(1R,3R,5R,6R,8S)-5-bromo-3-[(1S)-1-bromopropyl]-8-[(Z)-pent-2-en-4-ynyl]-2,7-dioxabicyclo[4.2.1]nonane
CID 163013620
(1R,3R,5R,6R,8S)-5-bromo-3-[(1S)-1-bromopropyl]-8-pent-2-en-4-ynyl-2,7-dioxabicyclo[4.2.1]nonane
CID 163013626
(3R,4S,6S,10S)-4,10-dibromo-3-ethyl-8-[(E)-pent-2-en-4-ynyl]-2,7-dioxabicyclo[4.2.2]decane
CID 25077160
(2S,3S,4aR,6S,7R,8aR)-3,7-dibromo-6-ethyl-2-[(Z)-pent-2-en-4-ynyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran
CID 163076735
(1S,2S,4R,6S,7S)-7-bromo-4-(1-bromopropyl)-2-pent-2-en-4-ynyl-3,9-dioxabicyclo[4.2.1]nonane
CID 22832510
(1S,2S,4R,6S,7S)-7-bromo-4-(1-bromopropyl)-2-[(Z)-pent-2-en-4-ynyl]-3,9-dioxabicyclo[4.2.1]nonane
CID 102014197
(2S,3S,4aR,6S,7S,8aR)-3-bromo-7-chloro-2-ethyl-6-pent-2-en-4-ynyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran
CID 162890455
(E,1R)-1-[(2R)-6-bromo-5-ethyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-2-yl]hex-3-en-5-yn-1-ol
CID 23424696
3-bromo-2-[(Z)-3-bromopent-2-enyl]-5-chloro-6-[(E)-pent-2-en-4-ynyl]oxane
CID 20839525
(1S,2R,4E,5R)-4-(1-bromopropylidene)-2-[(Z)-pent-2-en-4-ynyl]-3,9-dioxabicyclo[3.3.1]non-6-ene
CID 162915988

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S,4R,6R)-6-[(E)-pent-2-en-4-ynyl]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pent-4-ene-2,3-diol?
The IUPAC name of 1-[(1R,3S,4R,6R)-6-[(E)-pent-2-en-4-ynyl]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pent-4-ene-2,3-diol (CID 162800848) is 1-[(1R,3S,4R,6R)-6-[(E)-pent-2-en-4-ynyl]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pent-4-ene-2,3-diol.
What is the SMILES notation for 1-[(1R,3S,4R,6R)-6-[(E)-pent-2-en-4-ynyl]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pent-4-ene-2,3-diol?
The canonical SMILES for 1-[(1R,3S,4R,6R)-6-[(E)-pent-2-en-4-ynyl]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pent-4-ene-2,3-diol is C#C/C=C/C[C@H]1O[C@@H]2C[C@H]1O[C@H]2CC(O)C(O)C=C.
What is the InChIKey of 1-[(1R,3S,4R,6R)-6-[(E)-pent-2-en-4-ynyl]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pent-4-ene-2,3-diol?
The InChIKey is SUJOLGPDPVKMNS-INDSLRCGSA-N. The full InChI is InChI=1S/C15H20O4/c1-3-5-6-7-12-14-9-15(18-12)13(19-14)8-11(17)10(16)4-2/h1,4-6,10-17H,2,7-9H2/b6-5+/t10?,11?,12-,13+,14-,15-/m1/s1.
What are the key properties of 1-[(1R,3S,4R,6R)-6-[(E)-pent-2-en-4-ynyl]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pent-4-ene-2,3-diol?
1-[(1R,3S,4R,6R)-6-[(E)-pent-2-en-4-ynyl]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pent-4-ene-2,3-diol has a molecular weight of 264.32 g/mol, XLogP of 0.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3S,4R,6R)-6-[(E)-pent-2-en-4-ynyl]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pent-4-ene-2,3-diol is sourced from PubChem (CID 162800848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).