(1S,2S,4S,7R,9R,13R,17S)-4,15-dimethoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-ene-3,11,16-trione

C21H28O6 — CID 127040570

IUPAC(1S,2S,4S,7R,9R,13R,17S)-4,15-dimethoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-ene-3,11,16-trione
SMILESCOC1=C(C)[C@@H]2CC(=O)O[C@@H]3C[C@H]4CC[C@H](OC)C(=O)[C@]4(C)[C@@H](C1=O)[C@@]32C
InChIInChI=1S/C21H28O6/c1-10-12-9-15(22)27-14-8-11-6-7-13(25-4)19(24)20(11,2)18(21(12,14)3)16(23)17(10)26-5/h11-14,18H,6-9H2,1-5H3/t11-,12+,13+,14-,18-,20+,21-/m1/s1
InChIKeyRLIZZPURPABKJH-HMEYXFAUSA-N
MW376.45 g/mol
LogP2.45
Rot. Bonds2

About (1S,2S,4S,7R,9R,13R,17S)-4,15-dimethoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-ene-3,11,16-trione

(1S,2S,4S,7R,9R,13R,17S)-4,15-dimethoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-ene-3,11,16-trione (PubChem CID 127040570) has the molecular formula C21H28O6 and a molecular weight of 376.45 g/mol. Its IUPAC name is (1S,2S,4S,7R,9R,13R,17S)-4,15-dimethoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-ene-3,11,16-trione.

Molecular Properties

Compound Name(1S,2S,4S,7R,9R,13R,17S)-4,15-dimethoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-ene-3,11,16-trione
PubChem CID127040570
Molecular FormulaC21H28O6
Molecular Weight376.45 g/mol
Exact Mass376.19
IUPAC Name(1S,2S,4S,7R,9R,13R,17S)-4,15-dimethoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-ene-3,11,16-trione
SMILESCOC1=C(C)[C@@H]2CC(=O)O[C@@H]3C[C@H]4CC[C@H](OC)C(=O)[C@]4(C)[C@@H](C1=O)[C@@]32C
InChIInChI=1S/C21H28O6/c1-10-12-9-15(22)27-14-8-11-6-7-13(25-4)19(24)20(11,2)18(21(12,14)3)16(23)17(10)26-5/h11-14,18H,6-9H2,1-5H3/t11-,12+,13+,14-,18-,20+,21-/m1/s1
InChIKeyRLIZZPURPABKJH-HMEYXFAUSA-N
XLogP2.45
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,2S,4S,7R,9R,13R,17S)-4,15-dimethoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-ene-3,11,16-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,7R,9R,13R,17S)-4,15-dimethoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-ene-3,11,16-trione?
The IUPAC name of (1S,2S,4S,7R,9R,13R,17S)-4,15-dimethoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-ene-3,11,16-trione (CID 127040570) is (1S,2S,4S,7R,9R,13R,17S)-4,15-dimethoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-ene-3,11,16-trione.
What is the SMILES notation for (1S,2S,4S,7R,9R,13R,17S)-4,15-dimethoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-ene-3,11,16-trione?
The canonical SMILES for (1S,2S,4S,7R,9R,13R,17S)-4,15-dimethoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-ene-3,11,16-trione is COC1=C(C)[C@@H]2CC(=O)O[C@@H]3C[C@H]4CC[C@H](OC)C(=O)[C@]4(C)[C@@H](C1=O)[C@@]32C.
What is the InChIKey of (1S,2S,4S,7R,9R,13R,17S)-4,15-dimethoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-ene-3,11,16-trione?
The InChIKey is RLIZZPURPABKJH-HMEYXFAUSA-N. The full InChI is InChI=1S/C21H28O6/c1-10-12-9-15(22)27-14-8-11-6-7-13(25-4)19(24)20(11,2)18(21(12,14)3)16(23)17(10)26-5/h11-14,18H,6-9H2,1-5H3/t11-,12+,13+,14-,18-,20+,21-/m1/s1.
What are the key properties of (1S,2S,4S,7R,9R,13R,17S)-4,15-dimethoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-ene-3,11,16-trione?
(1S,2S,4S,7R,9R,13R,17S)-4,15-dimethoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-ene-3,11,16-trione has a molecular weight of 376.45 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,7R,9R,13R,17S)-4,15-dimethoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-ene-3,11,16-trione is sourced from PubChem (CID 127040570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).