(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

C20H26O3 — CID 155569037

IUPAC(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
SMILESCC1=CCC23OC4(C[C@]2(C)C(=O)C=C3C(C)C)[C@H](C)C(=O)C[C@@H]14
InChIInChI=1S/C20H26O3/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/h6,9,11,13,15H,7-8,10H2,1-5H3/t13-,15+,18-,19?,20?/m1/s1
InChIKeyXZAMUHQMNDNZKR-UCQUGRJRSA-N
MW314.43 g/mol
LogP3.63
Rot. Bonds1

About (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

(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 (PubChem CID 155569037) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155569037
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name(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
SMILESCC1=CCC23OC4(C[C@]2(C)C(=O)C=C3C(C)C)[C@H](C)C(=O)C[C@@H]14
InChIInChI=1S/C20H26O3/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/h6,9,11,13,15H,7-8,10H2,1-5H3/t13-,15+,18-,19?,20?/m1/s1
InChIKeyXZAMUHQMNDNZKR-UCQUGRJRSA-N
XLogP3.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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-diene-7,12-dione
CID 164675723
(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
(1R,12R)-8,8-dimethyl-15-oxatetracyclo[10.2.1.01,5.07,11]pentadeca-7(11),13-dien-10-one
CID 138525497

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=CCC23OC4(C[C@]2(C)C(=O)C=C3C(C)C)[C@H](C)C(=O)C[C@@H]14.
What is the InChIKey of (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?
The InChIKey is XZAMUHQMNDNZKR-UCQUGRJRSA-N. The full InChI is InChI=1S/C20H26O3/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/h6,9,11,13,15H,7-8,10H2,1-5H3/t13-,15+,18-,19?,20?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 314.43 g/mol, XLogP of 3.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155569037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).