(1R,3S,4S,8R,11R,12S,16R)-4-hydroxy-2,7,17-trioxapentacyclo[10.7.0.01,16.03,11.04,8]nonadecane-10,14-dione

C16H20O6 — CID 162885151

IUPAC(1R,3S,4S,8R,11R,12S,16R)-4-hydroxy-2,7,17-trioxapentacyclo[10.7.0.01,16.03,11.04,8]nonadecane-10,14-dione
SMILESO=C1C[C@H]2OCC[C@]23O[C@H]2[C@H](C(=O)C[C@H]4OCC[C@]42O)[C@@H]3C1
InChIInChI=1S/C16H20O6/c17-8-5-9-13-10(18)7-11-15(19,1-3-20-11)14(13)22-16(9)2-4-21-12(16)6-8/h9,11-14,19H,1-7H2/t9-,11+,12+,13-,14-,15-,16+/m0/s1
InChIKeyOLMMLZKKSGZLQH-XZAHSVDGSA-N
MW308.33 g/mol
LogP0.00
Rot. Bonds

About (1R,3S,4S,8R,11R,12S,16R)-4-hydroxy-2,7,17-trioxapentacyclo[10.7.0.01,16.03,11.04,8]nonadecane-10,14-dione

(1R,3S,4S,8R,11R,12S,16R)-4-hydroxy-2,7,17-trioxapentacyclo[10.7.0.01,16.03,11.04,8]nonadecane-10,14-dione (PubChem CID 162885151) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is (1R,3S,4S,8R,11R,12S,16R)-4-hydroxy-2,7,17-trioxapentacyclo[10.7.0.01,16.03,11.04,8]nonadecane-10,14-dione.

Molecular Properties

Compound Name(1R,3S,4S,8R,11R,12S,16R)-4-hydroxy-2,7,17-trioxapentacyclo[10.7.0.01,16.03,11.04,8]nonadecane-10,14-dione
PubChem CID162885151
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Name(1R,3S,4S,8R,11R,12S,16R)-4-hydroxy-2,7,17-trioxapentacyclo[10.7.0.01,16.03,11.04,8]nonadecane-10,14-dione
SMILESO=C1C[C@H]2OCC[C@]23O[C@H]2[C@H](C(=O)C[C@H]4OCC[C@]42O)[C@@H]3C1
InChIInChI=1S/C16H20O6/c17-8-5-9-13-10(18)7-11-15(19,1-3-20-11)14(13)22-16(9)2-4-21-12(16)6-8/h9,11-14,19H,1-7H2/t9-,11+,12+,13-,14-,15-,16+/m0/s1
InChIKeyOLMMLZKKSGZLQH-XZAHSVDGSA-N
XLogP0.00
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 50.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,3S,4S,8R,11R,12S,16R)-4-hydroxy-2,7,17-trioxapentacyclo[10.7.0.01,16.03,11.04,8]nonadecane-10,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,8R,11R,12S,16R)-4-hydroxy-2,7,17-trioxapentacyclo[10.7.0.01,16.03,11.04,8]nonadecane-10,14-dione?
The IUPAC name of (1R,3S,4S,8R,11R,12S,16R)-4-hydroxy-2,7,17-trioxapentacyclo[10.7.0.01,16.03,11.04,8]nonadecane-10,14-dione (CID 162885151) is (1R,3S,4S,8R,11R,12S,16R)-4-hydroxy-2,7,17-trioxapentacyclo[10.7.0.01,16.03,11.04,8]nonadecane-10,14-dione.
What is the SMILES notation for (1R,3S,4S,8R,11R,12S,16R)-4-hydroxy-2,7,17-trioxapentacyclo[10.7.0.01,16.03,11.04,8]nonadecane-10,14-dione?
The canonical SMILES for (1R,3S,4S,8R,11R,12S,16R)-4-hydroxy-2,7,17-trioxapentacyclo[10.7.0.01,16.03,11.04,8]nonadecane-10,14-dione is O=C1C[C@H]2OCC[C@]23O[C@H]2[C@H](C(=O)C[C@H]4OCC[C@]42O)[C@@H]3C1.
What is the InChIKey of (1R,3S,4S,8R,11R,12S,16R)-4-hydroxy-2,7,17-trioxapentacyclo[10.7.0.01,16.03,11.04,8]nonadecane-10,14-dione?
The InChIKey is OLMMLZKKSGZLQH-XZAHSVDGSA-N. The full InChI is InChI=1S/C16H20O6/c17-8-5-9-13-10(18)7-11-15(19,1-3-20-11)14(13)22-16(9)2-4-21-12(16)6-8/h9,11-14,19H,1-7H2/t9-,11+,12+,13-,14-,15-,16+/m0/s1.
What are the key properties of (1R,3S,4S,8R,11R,12S,16R)-4-hydroxy-2,7,17-trioxapentacyclo[10.7.0.01,16.03,11.04,8]nonadecane-10,14-dione?
(1R,3S,4S,8R,11R,12S,16R)-4-hydroxy-2,7,17-trioxapentacyclo[10.7.0.01,16.03,11.04,8]nonadecane-10,14-dione has a molecular weight of 308.33 g/mol, XLogP of 0.00, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S,8R,11R,12S,16R)-4-hydroxy-2,7,17-trioxapentacyclo[10.7.0.01,16.03,11.04,8]nonadecane-10,14-dione is sourced from PubChem (CID 162885151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).