(1S,2S,4S,7R,9R,13S,14R,15S,16S,17S)-4,16-dihydroxy-15-methoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecane-3,11-dione

C20H30O6 — CID 15102236

IUPAC(1S,2S,4S,7R,9R,13S,14R,15S,16S,17S)-4,16-dihydroxy-15-methoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecane-3,11-dione
SMILESCO[C@H]1[C@H](C)[C@@H]2CC(=O)O[C@@H]3C[C@H]4CC[C@H](O)C(=O)[C@]4(C)[C@@H]([C@@H]1O)[C@@]32C
InChIInChI=1S/C20H30O6/c1-9-11-8-14(22)26-13-7-10-5-6-12(21)18(24)19(10,2)17(20(11,13)3)15(23)16(9)25-4/h9-13,15-17,21,23H,5-8H2,1-4H3/t9-,10-,11+,12+,13-,15-,16+,17-,19+,20-/m1/s1
InChIKeyWBJLMPUNBWTLAQ-NEANSWLKSA-N
MW366.45 g/mol
LogP1.32
Rot. Bonds1

About (1S,2S,4S,7R,9R,13S,14R,15S,16S,17S)-4,16-dihydroxy-15-methoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecane-3,11-dione

(1S,2S,4S,7R,9R,13S,14R,15S,16S,17S)-4,16-dihydroxy-15-methoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecane-3,11-dione (PubChem CID 15102236) has the molecular formula C20H30O6 and a molecular weight of 366.45 g/mol. Its IUPAC name is (1S,2S,4S,7R,9R,13S,14R,15S,16S,17S)-4,16-dihydroxy-15-methoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecane-3,11-dione.

Molecular Properties

Compound Name(1S,2S,4S,7R,9R,13S,14R,15S,16S,17S)-4,16-dihydroxy-15-methoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecane-3,11-dione
PubChem CID15102236
Molecular FormulaC20H30O6
Molecular Weight366.45 g/mol
Exact Mass366.20
IUPAC Name(1S,2S,4S,7R,9R,13S,14R,15S,16S,17S)-4,16-dihydroxy-15-methoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecane-3,11-dione
SMILESCO[C@H]1[C@H](C)[C@@H]2CC(=O)O[C@@H]3C[C@H]4CC[C@H](O)C(=O)[C@]4(C)[C@@H]([C@@H]1O)[C@@]32C
InChIInChI=1S/C20H30O6/c1-9-11-8-14(22)26-13-7-10-5-6-12(21)18(24)19(10,2)17(20(11,13)3)15(23)16(9)25-4/h9-13,15-17,21,23H,5-8H2,1-4H3/t9-,10-,11+,12+,13-,15-,16+,17-,19+,20-/m1/s1
InChIKeyWBJLMPUNBWTLAQ-NEANSWLKSA-N
XLogP1.32
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,2S,4S,7R,9R,13S,14R,15S,16S,17S)-4,16-dihydroxy-15-methoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecane-3,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,7R,9R,13S,14R,15S,16S,17S)-4,16-dihydroxy-15-methoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecane-3,11-dione?
The IUPAC name of (1S,2S,4S,7R,9R,13S,14R,15S,16S,17S)-4,16-dihydroxy-15-methoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecane-3,11-dione (CID 15102236) is (1S,2S,4S,7R,9R,13S,14R,15S,16S,17S)-4,16-dihydroxy-15-methoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecane-3,11-dione.
What is the SMILES notation for (1S,2S,4S,7R,9R,13S,14R,15S,16S,17S)-4,16-dihydroxy-15-methoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecane-3,11-dione?
The canonical SMILES for (1S,2S,4S,7R,9R,13S,14R,15S,16S,17S)-4,16-dihydroxy-15-methoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecane-3,11-dione is CO[C@H]1[C@H](C)[C@@H]2CC(=O)O[C@@H]3C[C@H]4CC[C@H](O)C(=O)[C@]4(C)[C@@H]([C@@H]1O)[C@@]32C.
What is the InChIKey of (1S,2S,4S,7R,9R,13S,14R,15S,16S,17S)-4,16-dihydroxy-15-methoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecane-3,11-dione?
The InChIKey is WBJLMPUNBWTLAQ-NEANSWLKSA-N. The full InChI is InChI=1S/C20H30O6/c1-9-11-8-14(22)26-13-7-10-5-6-12(21)18(24)19(10,2)17(20(11,13)3)15(23)16(9)25-4/h9-13,15-17,21,23H,5-8H2,1-4H3/t9-,10-,11+,12+,13-,15-,16+,17-,19+,20-/m1/s1.
What are the key properties of (1S,2S,4S,7R,9R,13S,14R,15S,16S,17S)-4,16-dihydroxy-15-methoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecane-3,11-dione?
(1S,2S,4S,7R,9R,13S,14R,15S,16S,17S)-4,16-dihydroxy-15-methoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecane-3,11-dione has a molecular weight of 366.45 g/mol, XLogP of 1.32, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,7R,9R,13S,14R,15S,16S,17S)-4,16-dihydroxy-15-methoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecane-3,11-dione is sourced from PubChem (CID 15102236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).