(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

C20H26O3 — CID 164675715

IUPAC(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
SMILESCC1=CC[C@@]23O[C@@]4(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-/m0/s1
InChIKeyXZAMUHQMNDNZKR-DSJQBLMGSA-N
MW314.43 g/mol
LogP3.63
Rot. Bonds1

About (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

(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 (PubChem CID 164675715) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID164675715
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name(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
SMILESCC1=CC[C@@]23O[C@@]4(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-/m0/s1
InChIKeyXZAMUHQMNDNZKR-DSJQBLMGSA-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 (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=CC[C@@]23O[C@@]4(C[C@]2(C)C(=O)C=C3C(C)C)[C@@H](C)C(=O)C[C@@H]14.
What is the InChIKey of (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?
The InChIKey is XZAMUHQMNDNZKR-DSJQBLMGSA-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-/m0/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 164675715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).