(1S,3S,5R)-3-(1-phenylethenyl)-6,8-dioxabicyclo[3.2.1]octan-4-one

C14H14O3 — CID 138514725

IUPAC(1S,3S,5R)-3-(1-phenylethenyl)-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESC=C(c1ccccc1)[C@@H]1C[C@H]2CO[C@H](O2)C1=O
InChIInChI=1S/C14H14O3/c1-9(10-5-3-2-4-6-10)12-7-11-8-16-14(17-11)13(12)15/h2-6,11-12,14H,1,7-8H2/t11-,12-,14+/m0/s1
InChIKeyVTCBOAHNGGKZHE-SGMGOOAPSA-N
MW230.26 g/mol
LogP2.03
Rot. Bonds2

About (1S,3S,5R)-3-(1-phenylethenyl)-6,8-dioxabicyclo[3.2.1]octan-4-one

(1S,3S,5R)-3-(1-phenylethenyl)-6,8-dioxabicyclo[3.2.1]octan-4-one (PubChem CID 138514725) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is (1S,3S,5R)-3-(1-phenylethenyl)-6,8-dioxabicyclo[3.2.1]octan-4-one.

Molecular Properties

Compound Name(1S,3S,5R)-3-(1-phenylethenyl)-6,8-dioxabicyclo[3.2.1]octan-4-one
PubChem CID138514725
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Name(1S,3S,5R)-3-(1-phenylethenyl)-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESC=C(c1ccccc1)[C@@H]1C[C@H]2CO[C@H](O2)C1=O
InChIInChI=1S/C14H14O3/c1-9(10-5-3-2-4-6-10)12-7-11-8-16-14(17-11)13(12)15/h2-6,11-12,14H,1,7-8H2/t11-,12-,14+/m0/s1
InChIKeyVTCBOAHNGGKZHE-SGMGOOAPSA-N
XLogP2.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,3S,5R)-3-(1-phenylethenyl)-6,8-dioxabicyclo[3.2.1]octan-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5R)-3-(1-phenylethenyl)-6,8-dioxabicyclo[3.2.1]octan-4-one?
The IUPAC name of (1S,3S,5R)-3-(1-phenylethenyl)-6,8-dioxabicyclo[3.2.1]octan-4-one (CID 138514725) is (1S,3S,5R)-3-(1-phenylethenyl)-6,8-dioxabicyclo[3.2.1]octan-4-one.
What is the SMILES notation for (1S,3S,5R)-3-(1-phenylethenyl)-6,8-dioxabicyclo[3.2.1]octan-4-one?
The canonical SMILES for (1S,3S,5R)-3-(1-phenylethenyl)-6,8-dioxabicyclo[3.2.1]octan-4-one is C=C(c1ccccc1)[C@@H]1C[C@H]2CO[C@H](O2)C1=O.
What is the InChIKey of (1S,3S,5R)-3-(1-phenylethenyl)-6,8-dioxabicyclo[3.2.1]octan-4-one?
The InChIKey is VTCBOAHNGGKZHE-SGMGOOAPSA-N. The full InChI is InChI=1S/C14H14O3/c1-9(10-5-3-2-4-6-10)12-7-11-8-16-14(17-11)13(12)15/h2-6,11-12,14H,1,7-8H2/t11-,12-,14+/m0/s1.
What are the key properties of (1S,3S,5R)-3-(1-phenylethenyl)-6,8-dioxabicyclo[3.2.1]octan-4-one?
(1S,3S,5R)-3-(1-phenylethenyl)-6,8-dioxabicyclo[3.2.1]octan-4-one has a molecular weight of 230.26 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5R)-3-(1-phenylethenyl)-6,8-dioxabicyclo[3.2.1]octan-4-one is sourced from PubChem (CID 138514725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).