(2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl) (7R)-7-hydroxyoct-2-enoate

C14H22O7 — CID 139584647

IUPAC(2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl) (7R)-7-hydroxyoct-2-enoate
SMILESC[C@@H](O)CCCC=CC(=O)OC1C(O)C2COC(O2)C1O
InChIInChI=1S/C14H22O7/c1-8(15)5-3-2-4-6-10(16)21-13-11(17)9-7-19-14(20-9)12(13)18/h4,6,8-9,11-15,17-18H,2-3,5,7H2,1H3/t8-,9?,11?,12?,13?,14?/m1/s1
InChIKeyVHYHVKOVKKLPQI-LLSZIJKQSA-N
MW302.32 g/mol
LogP-0.52
Rot. Bonds6

About (2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl) (7R)-7-hydroxyoct-2-enoate

(2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl) (7R)-7-hydroxyoct-2-enoate (PubChem CID 139584647) has the molecular formula C14H22O7 and a molecular weight of 302.32 g/mol. Its IUPAC name is (2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl) (7R)-7-hydroxyoct-2-enoate.

Molecular Properties

Compound Name(2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl) (7R)-7-hydroxyoct-2-enoate
PubChem CID139584647
Molecular FormulaC14H22O7
Molecular Weight302.32 g/mol
Exact Mass302.14
IUPAC Name(2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl) (7R)-7-hydroxyoct-2-enoate
SMILESC[C@@H](O)CCCC=CC(=O)OC1C(O)C2COC(O2)C1O
InChIInChI=1S/C14H22O7/c1-8(15)5-3-2-4-6-10(16)21-13-11(17)9-7-19-14(20-9)12(13)18/h4,6,8-9,11-15,17-18H,2-3,5,7H2,1H3/t8-,9?,11?,12?,13?,14?/m1/s1
InChIKeyVHYHVKOVKKLPQI-LLSZIJKQSA-N
XLogP-0.52
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl) (7R)-7-hydroxyoct-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl) (7R)-7-hydroxyoct-2-enoate?
The IUPAC name of (2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl) (7R)-7-hydroxyoct-2-enoate (CID 139584647) is (2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl) (7R)-7-hydroxyoct-2-enoate.
What is the SMILES notation for (2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl) (7R)-7-hydroxyoct-2-enoate?
The canonical SMILES for (2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl) (7R)-7-hydroxyoct-2-enoate is C[C@@H](O)CCCC=CC(=O)OC1C(O)C2COC(O2)C1O.
What is the InChIKey of (2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl) (7R)-7-hydroxyoct-2-enoate?
The InChIKey is VHYHVKOVKKLPQI-LLSZIJKQSA-N. The full InChI is InChI=1S/C14H22O7/c1-8(15)5-3-2-4-6-10(16)21-13-11(17)9-7-19-14(20-9)12(13)18/h4,6,8-9,11-15,17-18H,2-3,5,7H2,1H3/t8-,9?,11?,12?,13?,14?/m1/s1.
What are the key properties of (2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl) (7R)-7-hydroxyoct-2-enoate?
(2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl) (7R)-7-hydroxyoct-2-enoate has a molecular weight of 302.32 g/mol, XLogP of -0.52, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl) (7R)-7-hydroxyoct-2-enoate is sourced from PubChem (CID 139584647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).