(1Z,4S,6R,12R,15R)-4,12-dimethyl-9-methylidene-15-propan-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-1-ene-10,14-dione

C20H28O3 — CID 44567220

IUPAC(1Z,4S,6R,12R,15R)-4,12-dimethyl-9-methylidene-15-propan-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-1-ene-10,14-dione
SMILESC=C1CC[C@H]2O[C@@]2(C)C/C=C2/[C@@H](C(C)C)C(=O)C[C@]2(C)CC1=O
InChIInChI=1S/C20H28O3/c1-12(2)18-14-8-9-20(5)17(23-20)7-6-13(3)15(21)10-19(14,4)11-16(18)22/h8,12,17-18H,3,6-7,9-11H2,1-2,4-5H3/b14-8-/t17-,18-,19+,20+/m1/s1
InChIKeyVRQFTDZLAVZHMF-QZEMVULPSA-N
MW316.44 g/mol
LogP4.02
Rot. Bonds1

About (1Z,4S,6R,12R,15R)-4,12-dimethyl-9-methylidene-15-propan-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-1-ene-10,14-dione

(1Z,4S,6R,12R,15R)-4,12-dimethyl-9-methylidene-15-propan-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-1-ene-10,14-dione (PubChem CID 44567220) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (1Z,4S,6R,12R,15R)-4,12-dimethyl-9-methylidene-15-propan-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-1-ene-10,14-dione.

Molecular Properties

Compound Name(1Z,4S,6R,12R,15R)-4,12-dimethyl-9-methylidene-15-propan-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-1-ene-10,14-dione
PubChem CID44567220
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(1Z,4S,6R,12R,15R)-4,12-dimethyl-9-methylidene-15-propan-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-1-ene-10,14-dione
SMILESC=C1CC[C@H]2O[C@@]2(C)C/C=C2/[C@@H](C(C)C)C(=O)C[C@]2(C)CC1=O
InChIInChI=1S/C20H28O3/c1-12(2)18-14-8-9-20(5)17(23-20)7-6-13(3)15(21)10-19(14,4)11-16(18)22/h8,12,17-18H,3,6-7,9-11H2,1-2,4-5H3/b14-8-/t17-,18-,19+,20+/m1/s1
InChIKeyVRQFTDZLAVZHMF-QZEMVULPSA-N
XLogP4.02
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1Z,4S,6R,12R,15R)-4,12-dimethyl-9-methylidene-15-propan-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-1-ene-10,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1Z,4S,6R,12R,15R)-4,12-dimethyl-9-methylidene-15-propan-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-1-ene-10,14-dione?
The IUPAC name of (1Z,4S,6R,12R,15R)-4,12-dimethyl-9-methylidene-15-propan-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-1-ene-10,14-dione (CID 44567220) is (1Z,4S,6R,12R,15R)-4,12-dimethyl-9-methylidene-15-propan-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-1-ene-10,14-dione.
What is the SMILES notation for (1Z,4S,6R,12R,15R)-4,12-dimethyl-9-methylidene-15-propan-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-1-ene-10,14-dione?
The canonical SMILES for (1Z,4S,6R,12R,15R)-4,12-dimethyl-9-methylidene-15-propan-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-1-ene-10,14-dione is C=C1CC[C@H]2O[C@@]2(C)C/C=C2/[C@@H](C(C)C)C(=O)C[C@]2(C)CC1=O.
What is the InChIKey of (1Z,4S,6R,12R,15R)-4,12-dimethyl-9-methylidene-15-propan-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-1-ene-10,14-dione?
The InChIKey is VRQFTDZLAVZHMF-QZEMVULPSA-N. The full InChI is InChI=1S/C20H28O3/c1-12(2)18-14-8-9-20(5)17(23-20)7-6-13(3)15(21)10-19(14,4)11-16(18)22/h8,12,17-18H,3,6-7,9-11H2,1-2,4-5H3/b14-8-/t17-,18-,19+,20+/m1/s1.
What are the key properties of (1Z,4S,6R,12R,15R)-4,12-dimethyl-9-methylidene-15-propan-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-1-ene-10,14-dione?
(1Z,4S,6R,12R,15R)-4,12-dimethyl-9-methylidene-15-propan-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-1-ene-10,14-dione has a molecular weight of 316.44 g/mol, XLogP of 4.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,4S,6R,12R,15R)-4,12-dimethyl-9-methylidene-15-propan-2-yl-5-oxatricyclo[10.3.0.04,6]pentadec-1-ene-10,14-dione is sourced from PubChem (CID 44567220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).