methyl [(11S,12S,16S)-9-oxo-8,13,17-trioxatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,14-pentaen-12-yl]methyl carbonate

C17H14O7 — CID 71714132

IUPACmethyl [(11S,12S,16S)-9-oxo-8,13,17-trioxatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,14-pentaen-12-yl]methyl carbonate
SMILESCOC(=O)OC[C@H]1OC=C[C@@H]2Oc3c(c(=O)oc4ccccc34)[C@@H]21
InChIInChI=1S/C17H14O7/c1-20-17(19)22-8-12-13-11(6-7-21-12)23-15-9-4-2-3-5-10(9)24-16(18)14(13)15/h2-7,11-13H,8H2,1H3/t11-,12+,13-/m0/s1
InChIKeyMFWJUQVMFBMGIF-XQQFMLRXSA-N
MW330.29 g/mol
LogP2.33
Rot. Bonds2

About methyl [(11S,12S,16S)-9-oxo-8,13,17-trioxatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,14-pentaen-12-yl]methyl carbonate

methyl [(11S,12S,16S)-9-oxo-8,13,17-trioxatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,14-pentaen-12-yl]methyl carbonate (PubChem CID 71714132) has the molecular formula C17H14O7 and a molecular weight of 330.29 g/mol. Its IUPAC name is methyl [(11S,12S,16S)-9-oxo-8,13,17-trioxatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,14-pentaen-12-yl]methyl carbonate.

Molecular Properties

Compound Namemethyl [(11S,12S,16S)-9-oxo-8,13,17-trioxatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,14-pentaen-12-yl]methyl carbonate
PubChem CID71714132
Molecular FormulaC17H14O7
Molecular Weight330.29 g/mol
Exact Mass330.07
IUPAC Namemethyl [(11S,12S,16S)-9-oxo-8,13,17-trioxatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,14-pentaen-12-yl]methyl carbonate
SMILESCOC(=O)OC[C@H]1OC=C[C@@H]2Oc3c(c(=O)oc4ccccc34)[C@@H]21
InChIInChI=1S/C17H14O7/c1-20-17(19)22-8-12-13-11(6-7-21-12)23-15-9-4-2-3-5-10(9)24-16(18)14(13)15/h2-7,11-13H,8H2,1H3/t11-,12+,13-/m0/s1
InChIKeyMFWJUQVMFBMGIF-XQQFMLRXSA-N
XLogP2.33
TPSA84.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze methyl [(11S,12S,16S)-9-oxo-8,13,17-trioxatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,14-pentaen-12-yl]methyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl [(11S,12S,16S)-9-oxo-8,13,17-trioxatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,14-pentaen-12-yl]methyl carbonate?
The IUPAC name of methyl [(11S,12S,16S)-9-oxo-8,13,17-trioxatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,14-pentaen-12-yl]methyl carbonate (CID 71714132) is methyl [(11S,12S,16S)-9-oxo-8,13,17-trioxatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,14-pentaen-12-yl]methyl carbonate.
What is the SMILES notation for methyl [(11S,12S,16S)-9-oxo-8,13,17-trioxatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,14-pentaen-12-yl]methyl carbonate?
The canonical SMILES for methyl [(11S,12S,16S)-9-oxo-8,13,17-trioxatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,14-pentaen-12-yl]methyl carbonate is COC(=O)OC[C@H]1OC=C[C@@H]2Oc3c(c(=O)oc4ccccc34)[C@@H]21.
What is the InChIKey of methyl [(11S,12S,16S)-9-oxo-8,13,17-trioxatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,14-pentaen-12-yl]methyl carbonate?
The InChIKey is MFWJUQVMFBMGIF-XQQFMLRXSA-N. The full InChI is InChI=1S/C17H14O7/c1-20-17(19)22-8-12-13-11(6-7-21-12)23-15-9-4-2-3-5-10(9)24-16(18)14(13)15/h2-7,11-13H,8H2,1H3/t11-,12+,13-/m0/s1.
What are the key properties of methyl [(11S,12S,16S)-9-oxo-8,13,17-trioxatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,14-pentaen-12-yl]methyl carbonate?
methyl [(11S,12S,16S)-9-oxo-8,13,17-trioxatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,14-pentaen-12-yl]methyl carbonate has a molecular weight of 330.29 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [(11S,12S,16S)-9-oxo-8,13,17-trioxatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,14-pentaen-12-yl]methyl carbonate is sourced from PubChem (CID 71714132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).