(1R,2S,6R,9S,12R,14R)-6,9,12-trimethyl-3-propan-2-yl-13-oxatetracyclo[7.6.0.02,6.012,14]pentadec-3-ene-5,7,11-trione

C20H26O4 — CID 101195769

IUPAC(1R,2S,6R,9S,12R,14R)-6,9,12-trimethyl-3-propan-2-yl-13-oxatetracyclo[7.6.0.02,6.012,14]pentadec-3-ene-5,7,11-trione
SMILESCC(C)C1=CC(=O)[C@@]2(C)C(=O)C[C@@]3(C)CC(=O)[C@]4(C)O[C@@H]4C[C@@H]3[C@@H]12
InChIInChI=1S/C20H26O4/c1-10(2)11-6-13(21)19(4)14(22)8-18(3)9-15(23)20(5)16(24-20)7-12(18)17(11)19/h6,10,12,16-17H,7-9H2,1-5H3/t12-,16-,17-,18+,19+,20+/m1/s1
InChIKeyGGQRYLYJIHSMTA-UDXCRLPVSA-N
MW330.42 g/mol
LogP2.89
Rot. Bonds1

About (1R,2S,6R,9S,12R,14R)-6,9,12-trimethyl-3-propan-2-yl-13-oxatetracyclo[7.6.0.02,6.012,14]pentadec-3-ene-5,7,11-trione

(1R,2S,6R,9S,12R,14R)-6,9,12-trimethyl-3-propan-2-yl-13-oxatetracyclo[7.6.0.02,6.012,14]pentadec-3-ene-5,7,11-trione (PubChem CID 101195769) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is (1R,2S,6R,9S,12R,14R)-6,9,12-trimethyl-3-propan-2-yl-13-oxatetracyclo[7.6.0.02,6.012,14]pentadec-3-ene-5,7,11-trione.

Molecular Properties

Compound Name(1R,2S,6R,9S,12R,14R)-6,9,12-trimethyl-3-propan-2-yl-13-oxatetracyclo[7.6.0.02,6.012,14]pentadec-3-ene-5,7,11-trione
PubChem CID101195769
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name(1R,2S,6R,9S,12R,14R)-6,9,12-trimethyl-3-propan-2-yl-13-oxatetracyclo[7.6.0.02,6.012,14]pentadec-3-ene-5,7,11-trione
SMILESCC(C)C1=CC(=O)[C@@]2(C)C(=O)C[C@@]3(C)CC(=O)[C@]4(C)O[C@@H]4C[C@@H]3[C@@H]12
InChIInChI=1S/C20H26O4/c1-10(2)11-6-13(21)19(4)14(22)8-18(3)9-15(23)20(5)16(24-20)7-12(18)17(11)19/h6,10,12,16-17H,7-9H2,1-5H3/t12-,16-,17-,18+,19+,20+/m1/s1
InChIKeyGGQRYLYJIHSMTA-UDXCRLPVSA-N
XLogP2.89
TPSA63.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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,9S,12R,14R)-6,9,12-trimethyl-3-propan-2-yl-13-oxatetracyclo[7.6.0.02,6.012,14]pentadec-3-ene-5,7,11-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,9S,12R,14R)-6,9,12-trimethyl-3-propan-2-yl-13-oxatetracyclo[7.6.0.02,6.012,14]pentadec-3-ene-5,7,11-trione?
The IUPAC name of (1R,2S,6R,9S,12R,14R)-6,9,12-trimethyl-3-propan-2-yl-13-oxatetracyclo[7.6.0.02,6.012,14]pentadec-3-ene-5,7,11-trione (CID 101195769) is (1R,2S,6R,9S,12R,14R)-6,9,12-trimethyl-3-propan-2-yl-13-oxatetracyclo[7.6.0.02,6.012,14]pentadec-3-ene-5,7,11-trione.
What is the SMILES notation for (1R,2S,6R,9S,12R,14R)-6,9,12-trimethyl-3-propan-2-yl-13-oxatetracyclo[7.6.0.02,6.012,14]pentadec-3-ene-5,7,11-trione?
The canonical SMILES for (1R,2S,6R,9S,12R,14R)-6,9,12-trimethyl-3-propan-2-yl-13-oxatetracyclo[7.6.0.02,6.012,14]pentadec-3-ene-5,7,11-trione is CC(C)C1=CC(=O)[C@@]2(C)C(=O)C[C@@]3(C)CC(=O)[C@]4(C)O[C@@H]4C[C@@H]3[C@@H]12.
What is the InChIKey of (1R,2S,6R,9S,12R,14R)-6,9,12-trimethyl-3-propan-2-yl-13-oxatetracyclo[7.6.0.02,6.012,14]pentadec-3-ene-5,7,11-trione?
The InChIKey is GGQRYLYJIHSMTA-UDXCRLPVSA-N. The full InChI is InChI=1S/C20H26O4/c1-10(2)11-6-13(21)19(4)14(22)8-18(3)9-15(23)20(5)16(24-20)7-12(18)17(11)19/h6,10,12,16-17H,7-9H2,1-5H3/t12-,16-,17-,18+,19+,20+/m1/s1.
What are the key properties of (1R,2S,6R,9S,12R,14R)-6,9,12-trimethyl-3-propan-2-yl-13-oxatetracyclo[7.6.0.02,6.012,14]pentadec-3-ene-5,7,11-trione?
(1R,2S,6R,9S,12R,14R)-6,9,12-trimethyl-3-propan-2-yl-13-oxatetracyclo[7.6.0.02,6.012,14]pentadec-3-ene-5,7,11-trione has a molecular weight of 330.42 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,9S,12R,14R)-6,9,12-trimethyl-3-propan-2-yl-13-oxatetracyclo[7.6.0.02,6.012,14]pentadec-3-ene-5,7,11-trione is sourced from PubChem (CID 101195769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).