(E)-4-[(1S,5S)-2,8-dioxabicyclo[3.2.1]octan-1-yl]but-3-en-2-one

C10H14O3 — CID 59052326

IUPAC(E)-4-[(1S,5S)-2,8-dioxabicyclo[3.2.1]octan-1-yl]but-3-en-2-one
SMILESCC(=O)/C=C/[C@@]12CC[C@@H](CCO1)O2
InChIInChI=1S/C10H14O3/c1-8(11)2-5-10-6-3-9(13-10)4-7-12-10/h2,5,9H,3-4,6-7H2,1H3/b5-2+/t9-,10+/m0/s1
InChIKeySWSUCIMIOGGEFB-QOHYJFSASA-N
MW182.22 g/mol
LogP1.43
Rot. Bonds2

About (E)-4-[(1S,5S)-2,8-dioxabicyclo[3.2.1]octan-1-yl]but-3-en-2-one

(E)-4-[(1S,5S)-2,8-dioxabicyclo[3.2.1]octan-1-yl]but-3-en-2-one (PubChem CID 59052326) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (E)-4-[(1S,5S)-2,8-dioxabicyclo[3.2.1]octan-1-yl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[(1S,5S)-2,8-dioxabicyclo[3.2.1]octan-1-yl]but-3-en-2-one
PubChem CID59052326
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(E)-4-[(1S,5S)-2,8-dioxabicyclo[3.2.1]octan-1-yl]but-3-en-2-one
SMILESCC(=O)/C=C/[C@@]12CC[C@@H](CCO1)O2
InChIInChI=1S/C10H14O3/c1-8(11)2-5-10-6-3-9(13-10)4-7-12-10/h2,5,9H,3-4,6-7H2,1H3/b5-2+/t9-,10+/m0/s1
InChIKeySWSUCIMIOGGEFB-QOHYJFSASA-N
XLogP1.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[(1S,5S)-2,8-dioxabicyclo[3.2.1]octan-1-yl]but-3-en-2-one?
The IUPAC name of (E)-4-[(1S,5S)-2,8-dioxabicyclo[3.2.1]octan-1-yl]but-3-en-2-one (CID 59052326) is (E)-4-[(1S,5S)-2,8-dioxabicyclo[3.2.1]octan-1-yl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[(1S,5S)-2,8-dioxabicyclo[3.2.1]octan-1-yl]but-3-en-2-one?
The canonical SMILES for (E)-4-[(1S,5S)-2,8-dioxabicyclo[3.2.1]octan-1-yl]but-3-en-2-one is CC(=O)/C=C/[C@@]12CC[C@@H](CCO1)O2.
What is the InChIKey of (E)-4-[(1S,5S)-2,8-dioxabicyclo[3.2.1]octan-1-yl]but-3-en-2-one?
The InChIKey is SWSUCIMIOGGEFB-QOHYJFSASA-N. The full InChI is InChI=1S/C10H14O3/c1-8(11)2-5-10-6-3-9(13-10)4-7-12-10/h2,5,9H,3-4,6-7H2,1H3/b5-2+/t9-,10+/m0/s1.
What are the key properties of (E)-4-[(1S,5S)-2,8-dioxabicyclo[3.2.1]octan-1-yl]but-3-en-2-one?
(E)-4-[(1S,5S)-2,8-dioxabicyclo[3.2.1]octan-1-yl]but-3-en-2-one has a molecular weight of 182.22 g/mol, XLogP of 1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(1S,5S)-2,8-dioxabicyclo[3.2.1]octan-1-yl]but-3-en-2-one is sourced from PubChem (CID 59052326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).