(1S,5S,9R,11S)-4,11-dimethyl-8-methylidene-14-propan-2-yl-15-oxatetracyclo[7.5.1.01,11.05,9]pentadeca-3,13-diene-7,12-dione

C20H24O3 — CID 164675723

IUPAC(1S,5S,9R,11S)-4,11-dimethyl-8-methylidene-14-propan-2-yl-15-oxatetracyclo[7.5.1.01,11.05,9]pentadeca-3,13-diene-7,12-dione
SMILESC=C1C(=O)C[C@H]2C(C)=CC[C@@]34O[C@@]12C[C@]3(C)C(=O)C=C4C(C)C
InChIInChI=1S/C20H24O3/c1-11(2)14-9-17(22)18(5)10-19-13(4)16(21)8-15(19)12(3)6-7-20(14,18)23-19/h6,9,11,15H,4,7-8,10H2,1-3,5H3/t15-,18+,19-,20-/m0/s1
InChIKeyFHWJVDJPYXNBBX-LDTOTXGLSA-N
MW312.41 g/mol
LogP3.55
Rot. Bonds1

About (1S,5S,9R,11S)-4,11-dimethyl-8-methylidene-14-propan-2-yl-15-oxatetracyclo[7.5.1.01,11.05,9]pentadeca-3,13-diene-7,12-dione

(1S,5S,9R,11S)-4,11-dimethyl-8-methylidene-14-propan-2-yl-15-oxatetracyclo[7.5.1.01,11.05,9]pentadeca-3,13-diene-7,12-dione (PubChem CID 164675723) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is (1S,5S,9R,11S)-4,11-dimethyl-8-methylidene-14-propan-2-yl-15-oxatetracyclo[7.5.1.01,11.05,9]pentadeca-3,13-diene-7,12-dione.

Molecular Properties

Compound Name(1S,5S,9R,11S)-4,11-dimethyl-8-methylidene-14-propan-2-yl-15-oxatetracyclo[7.5.1.01,11.05,9]pentadeca-3,13-diene-7,12-dione
PubChem CID164675723
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name(1S,5S,9R,11S)-4,11-dimethyl-8-methylidene-14-propan-2-yl-15-oxatetracyclo[7.5.1.01,11.05,9]pentadeca-3,13-diene-7,12-dione
SMILESC=C1C(=O)C[C@H]2C(C)=CC[C@@]34O[C@@]12C[C@]3(C)C(=O)C=C4C(C)C
InChIInChI=1S/C20H24O3/c1-11(2)14-9-17(22)18(5)10-19-13(4)16(21)8-15(19)12(3)6-7-20(14,18)23-19/h6,9,11,15H,4,7-8,10H2,1-3,5H3/t15-,18+,19-,20-/m0/s1
InChIKeyFHWJVDJPYXNBBX-LDTOTXGLSA-N
XLogP3.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.55
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'}

Analyze (1S,5S,9R,11S)-4,11-dimethyl-8-methylidene-14-propan-2-yl-15-oxatetracyclo[7.5.1.01,11.05,9]pentadeca-3,13-diene-7,12-dione with MolForge

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Related Compounds

(5S,8S,11S)-4,8,11-trimethyl-14-propan-2-yl-15-oxatetracyclo[7.5.1.01,11.05,9]pentadeca-3,13-diene-7,12-dione
CID 155569037
Lepistal
CID 10019543
(1R,5S,8S)-8,12-dimethyl-4-methylidene-2-oxatricyclo[6.5.0.01,5]tridec-12-en-3-one
CID 16082053
8,12-Dimethyl-4-methylidene-2-oxatricyclo[6.5.0.01,5]tridec-12-en-3-one
CID 73236253
(1S,5S,8R,9R,11S)-4,8,11-trimethyl-14-propan-2-yl-15-oxatetracyclo[7.5.1.01,11.05,9]pentadeca-3,13-diene-7,12-dione
CID 164675715
(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
(1S,5S,9R,11S)-13-hydroxy-4,11-dimethyl-8-methylidene-14-propan-2-yl-15-oxatetracyclo[7.5.1.01,11.05,9]pentadeca-3,13-dien-12-one
CID 164675722
(1S,5S,9R,11S)-4,11-dimethyl-8-methylidene-14-propan-2-yl-15-oxatetracyclo[7.5.1.01,11.05,9]pentadeca-3,13-dien-12-one
CID 164675724
(5S,11S)-4,8,11-trimethyl-14-propan-2-yl-15-oxatetracyclo[7.5.1.01,11.05,9]pentadeca-3,13-diene-7,12-dione
CID 178270078
(1S,4S,5S,8S)-4,8,12-trimethyl-2-oxatricyclo[6.5.0.01,5]tridec-12-ene-3,11-dione
CID 11253673
methyl 2-[(1R,5S,7R,8R)-7-ethenyl-5,9-dimethyl-4-oxo-2-propan-2-yl-12-oxatricyclo[5.4.1.01,5]dodeca-2,9-dien-8-yl]acetate
CID 102317017
(1R,12R)-12-methyl-15-oxatetracyclo[10.2.1.01,5.07,11]pentadeca-7(11),13-dien-10-one
CID 138525461

Frequently Asked Questions

What is the IUPAC name of (1S,5S,9R,11S)-4,11-dimethyl-8-methylidene-14-propan-2-yl-15-oxatetracyclo[7.5.1.01,11.05,9]pentadeca-3,13-diene-7,12-dione?
The IUPAC name of (1S,5S,9R,11S)-4,11-dimethyl-8-methylidene-14-propan-2-yl-15-oxatetracyclo[7.5.1.01,11.05,9]pentadeca-3,13-diene-7,12-dione (CID 164675723) is (1S,5S,9R,11S)-4,11-dimethyl-8-methylidene-14-propan-2-yl-15-oxatetracyclo[7.5.1.01,11.05,9]pentadeca-3,13-diene-7,12-dione.
What is the SMILES notation for (1S,5S,9R,11S)-4,11-dimethyl-8-methylidene-14-propan-2-yl-15-oxatetracyclo[7.5.1.01,11.05,9]pentadeca-3,13-diene-7,12-dione?
The canonical SMILES for (1S,5S,9R,11S)-4,11-dimethyl-8-methylidene-14-propan-2-yl-15-oxatetracyclo[7.5.1.01,11.05,9]pentadeca-3,13-diene-7,12-dione is C=C1C(=O)C[C@H]2C(C)=CC[C@@]34O[C@@]12C[C@]3(C)C(=O)C=C4C(C)C.
What is the InChIKey of (1S,5S,9R,11S)-4,11-dimethyl-8-methylidene-14-propan-2-yl-15-oxatetracyclo[7.5.1.01,11.05,9]pentadeca-3,13-diene-7,12-dione?
The InChIKey is FHWJVDJPYXNBBX-LDTOTXGLSA-N. The full InChI is InChI=1S/C20H24O3/c1-11(2)14-9-17(22)18(5)10-19-13(4)16(21)8-15(19)12(3)6-7-20(14,18)23-19/h6,9,11,15H,4,7-8,10H2,1-3,5H3/t15-,18+,19-,20-/m0/s1.
What are the key properties of (1S,5S,9R,11S)-4,11-dimethyl-8-methylidene-14-propan-2-yl-15-oxatetracyclo[7.5.1.01,11.05,9]pentadeca-3,13-diene-7,12-dione?
(1S,5S,9R,11S)-4,11-dimethyl-8-methylidene-14-propan-2-yl-15-oxatetracyclo[7.5.1.01,11.05,9]pentadeca-3,13-diene-7,12-dione has a molecular weight of 312.41 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,9R,11S)-4,11-dimethyl-8-methylidene-14-propan-2-yl-15-oxatetracyclo[7.5.1.01,11.05,9]pentadeca-3,13-diene-7,12-dione is sourced from PubChem (CID 164675723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).