(1S,2S,6S,7S,9R,11S,13R,17S)-4,11,15-trimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,16-dione

C23H32O6 — CID 10692599

IUPAC(1S,2S,6S,7S,9R,11S,13R,17S)-4,11,15-trimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,16-dione
SMILESCOC1=C[C@@H](C)[C@@H]2C[C@H]3O[C@H](OC)C[C@H]4C(C)=C(OC)C(=O)[C@H]([C@@]2(C)C1=O)[C@@]34C
InChIInChI=1S/C23H32O6/c1-11-8-15(26-5)21(25)23(4)13(11)9-16-22(3)14(10-17(27-6)29-16)12(2)19(28-7)18(24)20(22)23/h8,11,13-14,16-17,20H,9-10H2,1-7H3/t11-,13+,14+,16-,17+,20+,22-,23+/m1/s1
InChIKeyMSXBIQMJEOYRDV-UCRBFEBUSA-N
MW404.50 g/mol
LogP3.26
Rot. Bonds3

About (1S,2S,6S,7S,9R,11S,13R,17S)-4,11,15-trimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,16-dione

(1S,2S,6S,7S,9R,11S,13R,17S)-4,11,15-trimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,16-dione (PubChem CID 10692599) has the molecular formula C23H32O6 and a molecular weight of 404.50 g/mol. Its IUPAC name is (1S,2S,6S,7S,9R,11S,13R,17S)-4,11,15-trimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,16-dione.

Molecular Properties

Compound Name(1S,2S,6S,7S,9R,11S,13R,17S)-4,11,15-trimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,16-dione
PubChem CID10692599
Molecular FormulaC23H32O6
Molecular Weight404.50 g/mol
Exact Mass404.22
IUPAC Name(1S,2S,6S,7S,9R,11S,13R,17S)-4,11,15-trimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,16-dione
SMILESCOC1=C[C@@H](C)[C@@H]2C[C@H]3O[C@H](OC)C[C@H]4C(C)=C(OC)C(=O)[C@H]([C@@]2(C)C1=O)[C@@]34C
InChIInChI=1S/C23H32O6/c1-11-8-15(26-5)21(25)23(4)13(11)9-16-22(3)14(10-17(27-6)29-16)12(2)19(28-7)18(24)20(22)23/h8,11,13-14,16-17,20H,9-10H2,1-7H3/t11-,13+,14+,16-,17+,20+,22-,23+/m1/s1
InChIKeyMSXBIQMJEOYRDV-UCRBFEBUSA-N
XLogP3.26
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,2S,6S,7S,9R,11S,13R,17S)-4,11,15-trimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7S,9R,11S,13R,17S)-4,11,15-trimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,16-dione?
The IUPAC name of (1S,2S,6S,7S,9R,11S,13R,17S)-4,11,15-trimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,16-dione (CID 10692599) is (1S,2S,6S,7S,9R,11S,13R,17S)-4,11,15-trimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,16-dione.
What is the SMILES notation for (1S,2S,6S,7S,9R,11S,13R,17S)-4,11,15-trimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,16-dione?
The canonical SMILES for (1S,2S,6S,7S,9R,11S,13R,17S)-4,11,15-trimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,16-dione is COC1=C[C@@H](C)[C@@H]2C[C@H]3O[C@H](OC)C[C@H]4C(C)=C(OC)C(=O)[C@H]([C@@]2(C)C1=O)[C@@]34C.
What is the InChIKey of (1S,2S,6S,7S,9R,11S,13R,17S)-4,11,15-trimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,16-dione?
The InChIKey is MSXBIQMJEOYRDV-UCRBFEBUSA-N. The full InChI is InChI=1S/C23H32O6/c1-11-8-15(26-5)21(25)23(4)13(11)9-16-22(3)14(10-17(27-6)29-16)12(2)19(28-7)18(24)20(22)23/h8,11,13-14,16-17,20H,9-10H2,1-7H3/t11-,13+,14+,16-,17+,20+,22-,23+/m1/s1.
What are the key properties of (1S,2S,6S,7S,9R,11S,13R,17S)-4,11,15-trimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,16-dione?
(1S,2S,6S,7S,9R,11S,13R,17S)-4,11,15-trimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,16-dione has a molecular weight of 404.50 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7S,9R,11S,13R,17S)-4,11,15-trimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,16-dione is sourced from PubChem (CID 10692599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).