(1S,2S,6S,7S,9R,13S,17S)-4-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione

C21H26O5 — CID 15227504

IUPAC(1S,2S,6S,7S,9R,13S,17S)-4-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione
SMILESCOC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@H]4C(C)=CC(=O)[C@H]([C@@]2(C)C1=O)[C@@]34C
InChIInChI=1S/C21H26O5/c1-10-6-14(22)18-20(3)13(10)9-17(23)26-16(20)8-12-11(2)7-15(25-5)19(24)21(12,18)4/h6-7,11-13,16,18H,8-9H2,1-5H3/t11-,12+,13+,16-,18+,20-,21+/m1/s1
InChIKeyNONFZPSUEXXTLT-NXOGBDMJSA-N
MW358.43 g/mol
LogP2.84
Rot. Bonds1

About (1S,2S,6S,7S,9R,13S,17S)-4-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione

(1S,2S,6S,7S,9R,13S,17S)-4-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione (PubChem CID 15227504) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is (1S,2S,6S,7S,9R,13S,17S)-4-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione.

Molecular Properties

Compound Name(1S,2S,6S,7S,9R,13S,17S)-4-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione
PubChem CID15227504
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Name(1S,2S,6S,7S,9R,13S,17S)-4-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione
SMILESCOC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@H]4C(C)=CC(=O)[C@H]([C@@]2(C)C1=O)[C@@]34C
InChIInChI=1S/C21H26O5/c1-10-6-14(22)18-20(3)13(10)9-17(23)26-16(20)8-12-11(2)7-15(25-5)19(24)21(12,18)4/h6-7,11-13,16,18H,8-9H2,1-5H3/t11-,12+,13+,16-,18+,20-,21+/m1/s1
InChIKeyNONFZPSUEXXTLT-NXOGBDMJSA-N
XLogP2.84
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,2S,6S,7S,9R,13S,17S)-4-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7S,9R,13S,17S)-4-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione?
The IUPAC name of (1S,2S,6S,7S,9R,13S,17S)-4-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione (CID 15227504) is (1S,2S,6S,7S,9R,13S,17S)-4-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione.
What is the SMILES notation for (1S,2S,6S,7S,9R,13S,17S)-4-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione?
The canonical SMILES for (1S,2S,6S,7S,9R,13S,17S)-4-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione is COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@H]4C(C)=CC(=O)[C@H]([C@@]2(C)C1=O)[C@@]34C.
What is the InChIKey of (1S,2S,6S,7S,9R,13S,17S)-4-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione?
The InChIKey is NONFZPSUEXXTLT-NXOGBDMJSA-N. The full InChI is InChI=1S/C21H26O5/c1-10-6-14(22)18-20(3)13(10)9-17(23)26-16(20)8-12-11(2)7-15(25-5)19(24)21(12,18)4/h6-7,11-13,16,18H,8-9H2,1-5H3/t11-,12+,13+,16-,18+,20-,21+/m1/s1.
What are the key properties of (1S,2S,6S,7S,9R,13S,17S)-4-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione?
(1S,2S,6S,7S,9R,13S,17S)-4-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione has a molecular weight of 358.43 g/mol, XLogP of 2.84, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7S,9R,13S,17S)-4-methoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,11,16-trione is sourced from PubChem (CID 15227504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).