(1R,4R,5R)-4-[(E)-pent-3-enyl]-3,6-dioxabicyclo[3.1.0]hexan-2-one

C9H12O3 — CID 10329696

IUPAC(1R,4R,5R)-4-[(E)-pent-3-enyl]-3,6-dioxabicyclo[3.1.0]hexan-2-one
SMILESC/C=C/CC[C@H]1OC(=O)[C@@H]2O[C@H]12
InChIInChI=1S/C9H12O3/c1-2-3-4-5-6-7-8(12-7)9(10)11-6/h2-3,6-8H,4-5H2,1H3/b3-2+/t6-,7-,8-/m1/s1
InChIKeyNPVYZQCNCZEKHD-RQLPFYMCSA-N
MW168.19 g/mol
LogP1.04
Rot. Bonds3

About (1R,4R,5R)-4-[(E)-pent-3-enyl]-3,6-dioxabicyclo[3.1.0]hexan-2-one

(1R,4R,5R)-4-[(E)-pent-3-enyl]-3,6-dioxabicyclo[3.1.0]hexan-2-one (PubChem CID 10329696) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is (1R,4R,5R)-4-[(E)-pent-3-enyl]-3,6-dioxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1R,4R,5R)-4-[(E)-pent-3-enyl]-3,6-dioxabicyclo[3.1.0]hexan-2-one
PubChem CID10329696
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name(1R,4R,5R)-4-[(E)-pent-3-enyl]-3,6-dioxabicyclo[3.1.0]hexan-2-one
SMILESC/C=C/CC[C@H]1OC(=O)[C@@H]2O[C@H]12
InChIInChI=1S/C9H12O3/c1-2-3-4-5-6-7-8(12-7)9(10)11-6/h2-3,6-8H,4-5H2,1H3/b3-2+/t6-,7-,8-/m1/s1
InChIKeyNPVYZQCNCZEKHD-RQLPFYMCSA-N
XLogP1.04
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,4R,5R)-4-[(E)-pent-3-enyl]-3,6-dioxabicyclo[3.1.0]hexan-2-one with MolForge

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Related Compounds

(1R,4R,5R)-4-[(3E,6E)-octa-3,6-dienyl]-3,6-dioxabicyclo[3.1.0]hexan-2-one
CID 10987485
(1R,4R,5R)-4-propyl-3,6-dioxabicyclo[3.1.0]hexan-2-one
CID 10011998
3-[(E)-pent-3-enyl]oxan-2-one
CID 87458260
(2E,6Z,10E)-dodeca-2,6,10-triene
CID 12503721
hexatriaconta-2,6,10,14,18,22,26,30,34-nonaene
CID 154144745
(2E,6E,10E,14E,18E,22E)-tetracosa-2,6,10,14,18,22-hexaene
CID 57417215
(3aR,6S,6aS)-2-ethoxy-6-(iodomethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 131861335
(4S,5R)-4-[(E)-but-2-enyl]-5-(hydroxymethyl)-1,3-dioxolan-2-one
CID 118026916
3-[(3Z)-undeca-3,9-dienyl]oxan-2-one
CID 68621986
3-but-2-enyl-4-ethylideneoxolane-2,5-dione
CID 123358413
5-[(E)-oct-6-enyl]oxolan-2-one
CID 53238342
(2E,6E,10E,14E)-hexadeca-2,6,10,14-tetraen-1-ol
CID 21397771

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R)-4-[(E)-pent-3-enyl]-3,6-dioxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1R,4R,5R)-4-[(E)-pent-3-enyl]-3,6-dioxabicyclo[3.1.0]hexan-2-one (CID 10329696) is (1R,4R,5R)-4-[(E)-pent-3-enyl]-3,6-dioxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1R,4R,5R)-4-[(E)-pent-3-enyl]-3,6-dioxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1R,4R,5R)-4-[(E)-pent-3-enyl]-3,6-dioxabicyclo[3.1.0]hexan-2-one is C/C=C/CC[C@H]1OC(=O)[C@@H]2O[C@H]12.
What is the InChIKey of (1R,4R,5R)-4-[(E)-pent-3-enyl]-3,6-dioxabicyclo[3.1.0]hexan-2-one?
The InChIKey is NPVYZQCNCZEKHD-RQLPFYMCSA-N. The full InChI is InChI=1S/C9H12O3/c1-2-3-4-5-6-7-8(12-7)9(10)11-6/h2-3,6-8H,4-5H2,1H3/b3-2+/t6-,7-,8-/m1/s1.
What are the key properties of (1R,4R,5R)-4-[(E)-pent-3-enyl]-3,6-dioxabicyclo[3.1.0]hexan-2-one?
(1R,4R,5R)-4-[(E)-pent-3-enyl]-3,6-dioxabicyclo[3.1.0]hexan-2-one has a molecular weight of 168.19 g/mol, XLogP of 1.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R)-4-[(E)-pent-3-enyl]-3,6-dioxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 10329696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).