(1S,3R,5S,6S,9R,10R,11S)-11-hydroxy-9-(methoxymethyl)-3-methyl-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-ene-8,14-dione

C16H20O7 — CID 162675792

IUPAC(1S,3R,5S,6S,9R,10R,11S)-11-hydroxy-9-(methoxymethyl)-3-methyl-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-ene-8,14-dione
SMILESCOC[C@@H]1C(=O)O[C@H]2[C@H]1[C@@H](O)CC1=C[C@H](C[C@@]3(C)O[C@@H]23)OC1=O
InChIInChI=1S/C16H20O7/c1-16-5-8-3-7(14(18)21-8)4-10(17)11-9(6-20-2)15(19)22-12(11)13(16)23-16/h3,8-13,17H,4-6H2,1-2H3/t8-,9+,10+,11-,12+,13+,16-/m1/s1
InChIKeyKFCRLVMXRPSHIY-WBUZTEBISA-N
MW324.33 g/mol
LogP-0.05
Rot. Bonds2

About (1S,3R,5S,6S,9R,10R,11S)-11-hydroxy-9-(methoxymethyl)-3-methyl-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-ene-8,14-dione

(1S,3R,5S,6S,9R,10R,11S)-11-hydroxy-9-(methoxymethyl)-3-methyl-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-ene-8,14-dione (PubChem CID 162675792) has the molecular formula C16H20O7 and a molecular weight of 324.33 g/mol. Its IUPAC name is (1S,3R,5S,6S,9R,10R,11S)-11-hydroxy-9-(methoxymethyl)-3-methyl-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-ene-8,14-dione.

Molecular Properties

Compound Name(1S,3R,5S,6S,9R,10R,11S)-11-hydroxy-9-(methoxymethyl)-3-methyl-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-ene-8,14-dione
PubChem CID162675792
Molecular FormulaC16H20O7
Molecular Weight324.33 g/mol
Exact Mass324.12
IUPAC Name(1S,3R,5S,6S,9R,10R,11S)-11-hydroxy-9-(methoxymethyl)-3-methyl-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-ene-8,14-dione
SMILESCOC[C@@H]1C(=O)O[C@H]2[C@H]1[C@@H](O)CC1=C[C@H](C[C@@]3(C)O[C@@H]23)OC1=O
InChIInChI=1S/C16H20O7/c1-16-5-8-3-7(14(18)21-8)4-10(17)11-9(6-20-2)15(19)22-12(11)13(16)23-16/h3,8-13,17H,4-6H2,1-2H3/t8-,9+,10+,11-,12+,13+,16-/m1/s1
InChIKeyKFCRLVMXRPSHIY-WBUZTEBISA-N
XLogP-0.05
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,5S,6S,9R,10R,11S)-11-hydroxy-9-(methoxymethyl)-3-methyl-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-ene-8,14-dione?
The IUPAC name of (1S,3R,5S,6S,9R,10R,11S)-11-hydroxy-9-(methoxymethyl)-3-methyl-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-ene-8,14-dione (CID 162675792) is (1S,3R,5S,6S,9R,10R,11S)-11-hydroxy-9-(methoxymethyl)-3-methyl-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-ene-8,14-dione.
What is the SMILES notation for (1S,3R,5S,6S,9R,10R,11S)-11-hydroxy-9-(methoxymethyl)-3-methyl-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-ene-8,14-dione?
The canonical SMILES for (1S,3R,5S,6S,9R,10R,11S)-11-hydroxy-9-(methoxymethyl)-3-methyl-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-ene-8,14-dione is COC[C@@H]1C(=O)O[C@H]2[C@H]1[C@@H](O)CC1=C[C@H](C[C@@]3(C)O[C@@H]23)OC1=O.
What is the InChIKey of (1S,3R,5S,6S,9R,10R,11S)-11-hydroxy-9-(methoxymethyl)-3-methyl-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-ene-8,14-dione?
The InChIKey is KFCRLVMXRPSHIY-WBUZTEBISA-N. The full InChI is InChI=1S/C16H20O7/c1-16-5-8-3-7(14(18)21-8)4-10(17)11-9(6-20-2)15(19)22-12(11)13(16)23-16/h3,8-13,17H,4-6H2,1-2H3/t8-,9+,10+,11-,12+,13+,16-/m1/s1.
What are the key properties of (1S,3R,5S,6S,9R,10R,11S)-11-hydroxy-9-(methoxymethyl)-3-methyl-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-ene-8,14-dione?
(1S,3R,5S,6S,9R,10R,11S)-11-hydroxy-9-(methoxymethyl)-3-methyl-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-ene-8,14-dione has a molecular weight of 324.33 g/mol, XLogP of -0.05, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5S,6S,9R,10R,11S)-11-hydroxy-9-(methoxymethyl)-3-methyl-4,7,15-trioxatetracyclo[11.2.1.03,5.06,10]hexadec-13(16)-ene-8,14-dione is sourced from PubChem (CID 162675792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).