(1R,2S,8R,9R,12R,13S,16S)-1,5-dimethyl-13-propan-2-yl-11-oxatetracyclo[7.6.1.02,8.012,16]hexadec-5-ene-7,10,15-trione

C20H26O4 — CID 71480867

IUPAC(1R,2S,8R,9R,12R,13S,16S)-1,5-dimethyl-13-propan-2-yl-11-oxatetracyclo[7.6.1.02,8.012,16]hexadec-5-ene-7,10,15-trione
SMILESCC1=CC(=O)[C@H]2[C@@H]3C(=O)O[C@H]4[C@@H]3[C@](C)(C(=O)C[C@H]4C(C)C)[C@H]2CC1
InChIInChI=1S/C20H26O4/c1-9(2)11-8-14(22)20(4)12-6-5-10(3)7-13(21)15(12)16-17(20)18(11)24-19(16)23/h7,9,11-12,15-18H,5-6,8H2,1-4H3/t11-,12-,15-,16-,17+,18+,20-/m0/s1
InChIKeyMPNQGWWVAITNMP-OVQIZMNKSA-N
MW330.42 g/mol
LogP2.95
Rot. Bonds1

About (1R,2S,8R,9R,12R,13S,16S)-1,5-dimethyl-13-propan-2-yl-11-oxatetracyclo[7.6.1.02,8.012,16]hexadec-5-ene-7,10,15-trione

(1R,2S,8R,9R,12R,13S,16S)-1,5-dimethyl-13-propan-2-yl-11-oxatetracyclo[7.6.1.02,8.012,16]hexadec-5-ene-7,10,15-trione (PubChem CID 71480867) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is (1R,2S,8R,9R,12R,13S,16S)-1,5-dimethyl-13-propan-2-yl-11-oxatetracyclo[7.6.1.02,8.012,16]hexadec-5-ene-7,10,15-trione.

Molecular Properties

Compound Name(1R,2S,8R,9R,12R,13S,16S)-1,5-dimethyl-13-propan-2-yl-11-oxatetracyclo[7.6.1.02,8.012,16]hexadec-5-ene-7,10,15-trione
PubChem CID71480867
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name(1R,2S,8R,9R,12R,13S,16S)-1,5-dimethyl-13-propan-2-yl-11-oxatetracyclo[7.6.1.02,8.012,16]hexadec-5-ene-7,10,15-trione
SMILESCC1=CC(=O)[C@H]2[C@@H]3C(=O)O[C@H]4[C@@H]3[C@](C)(C(=O)C[C@H]4C(C)C)[C@H]2CC1
InChIInChI=1S/C20H26O4/c1-9(2)11-8-14(22)20(4)12-6-5-10(3)7-13(21)15(12)16-17(20)18(11)24-19(16)23/h7,9,11-12,15-18H,5-6,8H2,1-4H3/t11-,12-,15-,16-,17+,18+,20-/m0/s1
InChIKeyMPNQGWWVAITNMP-OVQIZMNKSA-N
XLogP2.95
TPSA60.44 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 ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,2S,8R,9R,12R,13S,16S)-1,5-dimethyl-13-propan-2-yl-11-oxatetracyclo[7.6.1.02,8.012,16]hexadec-5-ene-7,10,15-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,8R,9R,12R,13S,16S)-1,5-dimethyl-13-propan-2-yl-11-oxatetracyclo[7.6.1.02,8.012,16]hexadec-5-ene-7,10,15-trione?
The IUPAC name of (1R,2S,8R,9R,12R,13S,16S)-1,5-dimethyl-13-propan-2-yl-11-oxatetracyclo[7.6.1.02,8.012,16]hexadec-5-ene-7,10,15-trione (CID 71480867) is (1R,2S,8R,9R,12R,13S,16S)-1,5-dimethyl-13-propan-2-yl-11-oxatetracyclo[7.6.1.02,8.012,16]hexadec-5-ene-7,10,15-trione.
What is the SMILES notation for (1R,2S,8R,9R,12R,13S,16S)-1,5-dimethyl-13-propan-2-yl-11-oxatetracyclo[7.6.1.02,8.012,16]hexadec-5-ene-7,10,15-trione?
The canonical SMILES for (1R,2S,8R,9R,12R,13S,16S)-1,5-dimethyl-13-propan-2-yl-11-oxatetracyclo[7.6.1.02,8.012,16]hexadec-5-ene-7,10,15-trione is CC1=CC(=O)[C@H]2[C@@H]3C(=O)O[C@H]4[C@@H]3[C@](C)(C(=O)C[C@H]4C(C)C)[C@H]2CC1.
What is the InChIKey of (1R,2S,8R,9R,12R,13S,16S)-1,5-dimethyl-13-propan-2-yl-11-oxatetracyclo[7.6.1.02,8.012,16]hexadec-5-ene-7,10,15-trione?
The InChIKey is MPNQGWWVAITNMP-OVQIZMNKSA-N. The full InChI is InChI=1S/C20H26O4/c1-9(2)11-8-14(22)20(4)12-6-5-10(3)7-13(21)15(12)16-17(20)18(11)24-19(16)23/h7,9,11-12,15-18H,5-6,8H2,1-4H3/t11-,12-,15-,16-,17+,18+,20-/m0/s1.
What are the key properties of (1R,2S,8R,9R,12R,13S,16S)-1,5-dimethyl-13-propan-2-yl-11-oxatetracyclo[7.6.1.02,8.012,16]hexadec-5-ene-7,10,15-trione?
(1R,2S,8R,9R,12R,13S,16S)-1,5-dimethyl-13-propan-2-yl-11-oxatetracyclo[7.6.1.02,8.012,16]hexadec-5-ene-7,10,15-trione has a molecular weight of 330.42 g/mol, XLogP of 2.95, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8R,9R,12R,13S,16S)-1,5-dimethyl-13-propan-2-yl-11-oxatetracyclo[7.6.1.02,8.012,16]hexadec-5-ene-7,10,15-trione is sourced from PubChem (CID 71480867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).