methyl (11S,15R)-8-hydroxy-14,16-dioxatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8-pentaene-9-carboxylate

C16H14O5 — CID 71812452

IUPACmethyl (11S,15R)-8-hydroxy-14,16-dioxatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8-pentaene-9-carboxylate
SMILESCOC(=O)c1c2c(c3ccccc3c1O)O[C@H]1OCC[C@@H]21
InChIInChI=1S/C16H14O5/c1-19-15(18)12-11-10-6-7-20-16(10)21-14(11)9-5-3-2-4-8(9)13(12)17/h2-5,10,16-17H,6-7H2,1H3/t10-,16+/m0/s1
InChIKeyYFPYVXOREBYWHN-MGPLVRAMSA-N
MW286.28 g/mol
LogP2.55
Rot. Bonds1

About methyl (11S,15R)-8-hydroxy-14,16-dioxatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8-pentaene-9-carboxylate

methyl (11S,15R)-8-hydroxy-14,16-dioxatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8-pentaene-9-carboxylate (PubChem CID 71812452) has the molecular formula C16H14O5 and a molecular weight of 286.28 g/mol. Its IUPAC name is methyl (11S,15R)-8-hydroxy-14,16-dioxatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8-pentaene-9-carboxylate.

Molecular Properties

Compound Namemethyl (11S,15R)-8-hydroxy-14,16-dioxatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8-pentaene-9-carboxylate
PubChem CID71812452
Molecular FormulaC16H14O5
Molecular Weight286.28 g/mol
Exact Mass286.08
IUPAC Namemethyl (11S,15R)-8-hydroxy-14,16-dioxatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8-pentaene-9-carboxylate
SMILESCOC(=O)c1c2c(c3ccccc3c1O)O[C@H]1OCC[C@@H]21
InChIInChI=1S/C16H14O5/c1-19-15(18)12-11-10-6-7-20-16(10)21-14(11)9-5-3-2-4-8(9)13(12)17/h2-5,10,16-17H,6-7H2,1H3/t10-,16+/m0/s1
InChIKeyYFPYVXOREBYWHN-MGPLVRAMSA-N
XLogP2.55
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (11S,15R)-8-hydroxy-14,16-dioxatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8-pentaene-9-carboxylate with MolForge

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Related Compounds

dimethyl (1S,5R,17S)-8,20-dihydroxy-2,2-dimethyl-4-oxo-3,16,28-trioxaheptacyclo[15.11.0.01,5.06,15.09,14.018,27.021,26]octacosa-6(15),7,9,11,13,18(27),19,21,23,25-decaene-7,19-dicarboxylate
CID 14777446
methyl (11S,15S)-8-hydroxy-13-oxo-16-oxa-12-thiatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8-pentaene-9-carboxylate
CID 11493406
methyl (11R,15R)-8-hydroxy-13,13,16,16-tetramethyl-12,14,17-trioxatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8-pentaene-9-carboxylate
CID 24879942
CID 20579945
CID 20579945
dimethyl (2S,10S)-10,19-dihydroxy-11-oxapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),4,6,8,13,15,17,19-octaene-2,20-dicarboxylate
CID 101483872
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dimethyl 1-hydroxynaphthalene-2,3-dicarboxylate
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CID 132535420
methyl 6-hydroxy-2-methyl-2-(4-methylpentyl)benzo[h]chromene-5-carboxylate
CID 75202399
[(1S,5S,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-[(11S,15S)-8-hydroxy-16-oxatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,13-hexaen-9-yl]methanone
CID 11059667

Frequently Asked Questions

What is the IUPAC name of methyl (11S,15R)-8-hydroxy-14,16-dioxatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8-pentaene-9-carboxylate?
The IUPAC name of methyl (11S,15R)-8-hydroxy-14,16-dioxatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8-pentaene-9-carboxylate (CID 71812452) is methyl (11S,15R)-8-hydroxy-14,16-dioxatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8-pentaene-9-carboxylate.
What is the SMILES notation for methyl (11S,15R)-8-hydroxy-14,16-dioxatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8-pentaene-9-carboxylate?
The canonical SMILES for methyl (11S,15R)-8-hydroxy-14,16-dioxatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8-pentaene-9-carboxylate is COC(=O)c1c2c(c3ccccc3c1O)O[C@H]1OCC[C@@H]21.
What is the InChIKey of methyl (11S,15R)-8-hydroxy-14,16-dioxatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8-pentaene-9-carboxylate?
The InChIKey is YFPYVXOREBYWHN-MGPLVRAMSA-N. The full InChI is InChI=1S/C16H14O5/c1-19-15(18)12-11-10-6-7-20-16(10)21-14(11)9-5-3-2-4-8(9)13(12)17/h2-5,10,16-17H,6-7H2,1H3/t10-,16+/m0/s1.
What are the key properties of methyl (11S,15R)-8-hydroxy-14,16-dioxatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8-pentaene-9-carboxylate?
methyl (11S,15R)-8-hydroxy-14,16-dioxatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8-pentaene-9-carboxylate has a molecular weight of 286.28 g/mol, XLogP of 2.55, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (11S,15R)-8-hydroxy-14,16-dioxatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8-pentaene-9-carboxylate is sourced from PubChem (CID 71812452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).