(1S,5S,9R,11R,14R)-4,11-dimethyl-8-methylidene-14-propan-2-yl-15-oxatetracyclo[7.5.1.01,11.05,9]pentadec-3-en-13-one

C20H28O2 — CID 164675721

IUPAC(1S,5S,9R,11R,14R)-4,11-dimethyl-8-methylidene-14-propan-2-yl-15-oxatetracyclo[7.5.1.01,11.05,9]pentadec-3-en-13-one
SMILESC=C1CC[C@H]2C(C)=CC[C@@]34O[C@@]12C[C@]3(C)CC(=O)[C@@H]4C(C)C
InChIInChI=1S/C20H28O2/c1-12(2)17-16(21)10-18(5)11-19-14(4)6-7-15(19)13(3)8-9-20(17,18)22-19/h8,12,15,17H,4,6-7,9-11H2,1-3,5H3/t15-,17-,18-,19-,20-/m0/s1
InChIKeyHKLBRFRCMIQEEM-JBDAPHQKSA-N
MW300.44 g/mol
LogP4.45
Rot. Bonds1

About (1S,5S,9R,11R,14R)-4,11-dimethyl-8-methylidene-14-propan-2-yl-15-oxatetracyclo[7.5.1.01,11.05,9]pentadec-3-en-13-one

(1S,5S,9R,11R,14R)-4,11-dimethyl-8-methylidene-14-propan-2-yl-15-oxatetracyclo[7.5.1.01,11.05,9]pentadec-3-en-13-one (PubChem CID 164675721) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (1S,5S,9R,11R,14R)-4,11-dimethyl-8-methylidene-14-propan-2-yl-15-oxatetracyclo[7.5.1.01,11.05,9]pentadec-3-en-13-one.

Molecular Properties

Compound Name(1S,5S,9R,11R,14R)-4,11-dimethyl-8-methylidene-14-propan-2-yl-15-oxatetracyclo[7.5.1.01,11.05,9]pentadec-3-en-13-one
PubChem CID164675721
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(1S,5S,9R,11R,14R)-4,11-dimethyl-8-methylidene-14-propan-2-yl-15-oxatetracyclo[7.5.1.01,11.05,9]pentadec-3-en-13-one
SMILESC=C1CC[C@H]2C(C)=CC[C@@]34O[C@@]12C[C@]3(C)CC(=O)[C@@H]4C(C)C
InChIInChI=1S/C20H28O2/c1-12(2)17-16(21)10-18(5)11-19-14(4)6-7-15(19)13(3)8-9-20(17,18)22-19/h8,12,15,17H,4,6-7,9-11H2,1-3,5H3/t15-,17-,18-,19-,20-/m0/s1
InChIKeyHKLBRFRCMIQEEM-JBDAPHQKSA-N
XLogP4.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,5S,9R,11R,14R)-4,11-dimethyl-8-methylidene-14-propan-2-yl-15-oxatetracyclo[7.5.1.01,11.05,9]pentadec-3-en-13-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,5S,9R,11R,14R)-4,11-dimethyl-8-methylidene-14-propan-2-yl-15-oxatetracyclo[7.5.1.01,11.05,9]pentadec-3-en-13-one?
The IUPAC name of (1S,5S,9R,11R,14R)-4,11-dimethyl-8-methylidene-14-propan-2-yl-15-oxatetracyclo[7.5.1.01,11.05,9]pentadec-3-en-13-one (CID 164675721) is (1S,5S,9R,11R,14R)-4,11-dimethyl-8-methylidene-14-propan-2-yl-15-oxatetracyclo[7.5.1.01,11.05,9]pentadec-3-en-13-one.
What is the SMILES notation for (1S,5S,9R,11R,14R)-4,11-dimethyl-8-methylidene-14-propan-2-yl-15-oxatetracyclo[7.5.1.01,11.05,9]pentadec-3-en-13-one?
The canonical SMILES for (1S,5S,9R,11R,14R)-4,11-dimethyl-8-methylidene-14-propan-2-yl-15-oxatetracyclo[7.5.1.01,11.05,9]pentadec-3-en-13-one is C=C1CC[C@H]2C(C)=CC[C@@]34O[C@@]12C[C@]3(C)CC(=O)[C@@H]4C(C)C.
What is the InChIKey of (1S,5S,9R,11R,14R)-4,11-dimethyl-8-methylidene-14-propan-2-yl-15-oxatetracyclo[7.5.1.01,11.05,9]pentadec-3-en-13-one?
The InChIKey is HKLBRFRCMIQEEM-JBDAPHQKSA-N. The full InChI is InChI=1S/C20H28O2/c1-12(2)17-16(21)10-18(5)11-19-14(4)6-7-15(19)13(3)8-9-20(17,18)22-19/h8,12,15,17H,4,6-7,9-11H2,1-3,5H3/t15-,17-,18-,19-,20-/m0/s1.
What are the key properties of (1S,5S,9R,11R,14R)-4,11-dimethyl-8-methylidene-14-propan-2-yl-15-oxatetracyclo[7.5.1.01,11.05,9]pentadec-3-en-13-one?
(1S,5S,9R,11R,14R)-4,11-dimethyl-8-methylidene-14-propan-2-yl-15-oxatetracyclo[7.5.1.01,11.05,9]pentadec-3-en-13-one has a molecular weight of 300.44 g/mol, XLogP of 4.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,9R,11R,14R)-4,11-dimethyl-8-methylidene-14-propan-2-yl-15-oxatetracyclo[7.5.1.01,11.05,9]pentadec-3-en-13-one is sourced from PubChem (CID 164675721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).