(4S,5S)-5-prop-1-en-2-yl-3,10-dioxatricyclo[6.4.1.04,13]trideca-1(13),8,11-trien-2-one

C14H14O3 — CID 90474399

IUPAC(4S,5S)-5-prop-1-en-2-yl-3,10-dioxatricyclo[6.4.1.04,13]trideca-1(13),8,11-trien-2-one
SMILESC=C(C)[C@@H]1CCC2=COC=CC3=C2[C@H]1OC3=O
InChIInChI=1S/C14H14O3/c1-8(2)10-4-3-9-7-16-6-5-11-12(9)13(10)17-14(11)15/h5-7,10,13H,1,3-4H2,2H3/t10-,13-/m0/s1
InChIKeyWQBPKDLBMOJPGG-GWCFXTLKSA-N
MW230.26 g/mol
LogP2.62
Rot. Bonds1

About (4S,5S)-5-prop-1-en-2-yl-3,10-dioxatricyclo[6.4.1.04,13]trideca-1(13),8,11-trien-2-one

(4S,5S)-5-prop-1-en-2-yl-3,10-dioxatricyclo[6.4.1.04,13]trideca-1(13),8,11-trien-2-one (PubChem CID 90474399) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is (4S,5S)-5-prop-1-en-2-yl-3,10-dioxatricyclo[6.4.1.04,13]trideca-1(13),8,11-trien-2-one.

Molecular Properties

Compound Name(4S,5S)-5-prop-1-en-2-yl-3,10-dioxatricyclo[6.4.1.04,13]trideca-1(13),8,11-trien-2-one
PubChem CID90474399
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Name(4S,5S)-5-prop-1-en-2-yl-3,10-dioxatricyclo[6.4.1.04,13]trideca-1(13),8,11-trien-2-one
SMILESC=C(C)[C@@H]1CCC2=COC=CC3=C2[C@H]1OC3=O
InChIInChI=1S/C14H14O3/c1-8(2)10-4-3-9-7-16-6-5-11-12(9)13(10)17-14(11)15/h5-7,10,13H,1,3-4H2,2H3/t10-,13-/m0/s1
InChIKeyWQBPKDLBMOJPGG-GWCFXTLKSA-N
XLogP2.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4S,5S)-5-prop-1-en-2-yl-3,10-dioxatricyclo[6.4.1.04,13]trideca-1(13),8,11-trien-2-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 (4S,5S)-5-prop-1-en-2-yl-3,10-dioxatricyclo[6.4.1.04,13]trideca-1(13),8,11-trien-2-one?
The IUPAC name of (4S,5S)-5-prop-1-en-2-yl-3,10-dioxatricyclo[6.4.1.04,13]trideca-1(13),8,11-trien-2-one (CID 90474399) is (4S,5S)-5-prop-1-en-2-yl-3,10-dioxatricyclo[6.4.1.04,13]trideca-1(13),8,11-trien-2-one.
What is the SMILES notation for (4S,5S)-5-prop-1-en-2-yl-3,10-dioxatricyclo[6.4.1.04,13]trideca-1(13),8,11-trien-2-one?
The canonical SMILES for (4S,5S)-5-prop-1-en-2-yl-3,10-dioxatricyclo[6.4.1.04,13]trideca-1(13),8,11-trien-2-one is C=C(C)[C@@H]1CCC2=COC=CC3=C2[C@H]1OC3=O.
What is the InChIKey of (4S,5S)-5-prop-1-en-2-yl-3,10-dioxatricyclo[6.4.1.04,13]trideca-1(13),8,11-trien-2-one?
The InChIKey is WQBPKDLBMOJPGG-GWCFXTLKSA-N. The full InChI is InChI=1S/C14H14O3/c1-8(2)10-4-3-9-7-16-6-5-11-12(9)13(10)17-14(11)15/h5-7,10,13H,1,3-4H2,2H3/t10-,13-/m0/s1.
What are the key properties of (4S,5S)-5-prop-1-en-2-yl-3,10-dioxatricyclo[6.4.1.04,13]trideca-1(13),8,11-trien-2-one?
(4S,5S)-5-prop-1-en-2-yl-3,10-dioxatricyclo[6.4.1.04,13]trideca-1(13),8,11-trien-2-one has a molecular weight of 230.26 g/mol, XLogP of 2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-prop-1-en-2-yl-3,10-dioxatricyclo[6.4.1.04,13]trideca-1(13),8,11-trien-2-one is sourced from PubChem (CID 90474399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).