(1R,2S,6R,9R,11S,13R)-6,9,13-trimethyl-3-propan-2-yl-12-oxatetracyclo[7.6.0.02,6.011,13]pentadec-3-ene-5,7-dione

C20H28O3 — CID 11507960

IUPAC(1R,2S,6R,9R,11S,13R)-6,9,13-trimethyl-3-propan-2-yl-12-oxatetracyclo[7.6.0.02,6.011,13]pentadec-3-ene-5,7-dione
SMILESCC(C)C1=CC(=O)[C@@]2(C)C(=O)C[C@@]3(C)C[C@@H]4O[C@]4(C)CC[C@@H]3[C@@H]12
InChIInChI=1S/C20H28O3/c1-11(2)12-8-14(21)20(5)15(22)9-18(3)10-16-19(4,23-16)7-6-13(18)17(12)20/h8,11,13,16-17H,6-7,9-10H2,1-5H3/t13-,16+,17-,18+,19-,20+/m1/s1
InChIKeySUPKTQPWTVSFQS-BHPSNQOYSA-N
MW316.44 g/mol
LogP3.71
Rot. Bonds1

About (1R,2S,6R,9R,11S,13R)-6,9,13-trimethyl-3-propan-2-yl-12-oxatetracyclo[7.6.0.02,6.011,13]pentadec-3-ene-5,7-dione

(1R,2S,6R,9R,11S,13R)-6,9,13-trimethyl-3-propan-2-yl-12-oxatetracyclo[7.6.0.02,6.011,13]pentadec-3-ene-5,7-dione (PubChem CID 11507960) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (1R,2S,6R,9R,11S,13R)-6,9,13-trimethyl-3-propan-2-yl-12-oxatetracyclo[7.6.0.02,6.011,13]pentadec-3-ene-5,7-dione.

Molecular Properties

Compound Name(1R,2S,6R,9R,11S,13R)-6,9,13-trimethyl-3-propan-2-yl-12-oxatetracyclo[7.6.0.02,6.011,13]pentadec-3-ene-5,7-dione
PubChem CID11507960
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(1R,2S,6R,9R,11S,13R)-6,9,13-trimethyl-3-propan-2-yl-12-oxatetracyclo[7.6.0.02,6.011,13]pentadec-3-ene-5,7-dione
SMILESCC(C)C1=CC(=O)[C@@]2(C)C(=O)C[C@@]3(C)C[C@@H]4O[C@]4(C)CC[C@@H]3[C@@H]12
InChIInChI=1S/C20H28O3/c1-11(2)12-8-14(21)20(5)15(22)9-18(3)10-16-19(4,23-16)7-6-13(18)17(12)20/h8,11,13,16-17H,6-7,9-10H2,1-5H3/t13-,16+,17-,18+,19-,20+/m1/s1
InChIKeySUPKTQPWTVSFQS-BHPSNQOYSA-N
XLogP3.71
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 ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,2S,6R,9R,11S,13R)-6,9,13-trimethyl-3-propan-2-yl-12-oxatetracyclo[7.6.0.02,6.011,13]pentadec-3-ene-5,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,9R,11S,13R)-6,9,13-trimethyl-3-propan-2-yl-12-oxatetracyclo[7.6.0.02,6.011,13]pentadec-3-ene-5,7-dione?
The IUPAC name of (1R,2S,6R,9R,11S,13R)-6,9,13-trimethyl-3-propan-2-yl-12-oxatetracyclo[7.6.0.02,6.011,13]pentadec-3-ene-5,7-dione (CID 11507960) is (1R,2S,6R,9R,11S,13R)-6,9,13-trimethyl-3-propan-2-yl-12-oxatetracyclo[7.6.0.02,6.011,13]pentadec-3-ene-5,7-dione.
What is the SMILES notation for (1R,2S,6R,9R,11S,13R)-6,9,13-trimethyl-3-propan-2-yl-12-oxatetracyclo[7.6.0.02,6.011,13]pentadec-3-ene-5,7-dione?
The canonical SMILES for (1R,2S,6R,9R,11S,13R)-6,9,13-trimethyl-3-propan-2-yl-12-oxatetracyclo[7.6.0.02,6.011,13]pentadec-3-ene-5,7-dione is CC(C)C1=CC(=O)[C@@]2(C)C(=O)C[C@@]3(C)C[C@@H]4O[C@]4(C)CC[C@@H]3[C@@H]12.
What is the InChIKey of (1R,2S,6R,9R,11S,13R)-6,9,13-trimethyl-3-propan-2-yl-12-oxatetracyclo[7.6.0.02,6.011,13]pentadec-3-ene-5,7-dione?
The InChIKey is SUPKTQPWTVSFQS-BHPSNQOYSA-N. The full InChI is InChI=1S/C20H28O3/c1-11(2)12-8-14(21)20(5)15(22)9-18(3)10-16-19(4,23-16)7-6-13(18)17(12)20/h8,11,13,16-17H,6-7,9-10H2,1-5H3/t13-,16+,17-,18+,19-,20+/m1/s1.
What are the key properties of (1R,2S,6R,9R,11S,13R)-6,9,13-trimethyl-3-propan-2-yl-12-oxatetracyclo[7.6.0.02,6.011,13]pentadec-3-ene-5,7-dione?
(1R,2S,6R,9R,11S,13R)-6,9,13-trimethyl-3-propan-2-yl-12-oxatetracyclo[7.6.0.02,6.011,13]pentadec-3-ene-5,7-dione has a molecular weight of 316.44 g/mol, XLogP of 3.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,9R,11S,13R)-6,9,13-trimethyl-3-propan-2-yl-12-oxatetracyclo[7.6.0.02,6.011,13]pentadec-3-ene-5,7-dione is sourced from PubChem (CID 11507960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).