methyl (2R,3R,7R,8R,9R)-7-hexadecanoyloxy-8-hydroxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-triene-12-carboxylate

C37H54O8 — CID 44563511

IUPACmethyl (2R,3R,7R,8R,9R)-7-hexadecanoyloxy-8-hydroxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-triene-12-carboxylate
SMILESC=C(C)[C@H]1Cc2oc(cc2C(=O)OC)[C@H](C(=C)C)[C@H]2C=C(C(=O)O2)[C@@H](OC(=O)CCCCCCCCCCCCCCC)[C@@H]1O
InChIInChI=1S/C37H54O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32(38)45-35-28-23-31(44-37(28)41)33(25(4)5)30-22-27(36(40)42-6)29(43-30)21-26(24(2)3)34(35)39/h22-23,26,31,33-35,39H,2,4,7-21H2,1,3,5-6H3/t26-,31-,33+,34-,35-/m1/s1
InChIKeyVBMMZFOCKDLDJI-LTCBTEPNSA-N
MW626.83 g/mol
LogP8.08
Rot. Bonds18

About methyl (2R,3R,7R,8R,9R)-7-hexadecanoyloxy-8-hydroxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-triene-12-carboxylate

methyl (2R,3R,7R,8R,9R)-7-hexadecanoyloxy-8-hydroxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-triene-12-carboxylate (PubChem CID 44563511) has the molecular formula C37H54O8 and a molecular weight of 626.83 g/mol. Its IUPAC name is methyl (2R,3R,7R,8R,9R)-7-hexadecanoyloxy-8-hydroxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-triene-12-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,7R,8R,9R)-7-hexadecanoyloxy-8-hydroxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-triene-12-carboxylate
PubChem CID44563511
Molecular FormulaC37H54O8
Molecular Weight626.83 g/mol
Exact Mass626.38
IUPAC Namemethyl (2R,3R,7R,8R,9R)-7-hexadecanoyloxy-8-hydroxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-triene-12-carboxylate
SMILESC=C(C)[C@H]1Cc2oc(cc2C(=O)OC)[C@H](C(=C)C)[C@H]2C=C(C(=O)O2)[C@@H](OC(=O)CCCCCCCCCCCCCCC)[C@@H]1O
InChIInChI=1S/C37H54O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32(38)45-35-28-23-31(44-37(28)41)33(25(4)5)30-22-27(36(40)42-6)29(43-30)21-26(24(2)3)34(35)39/h22-23,26,31,33-35,39H,2,4,7-21H2,1,3,5-6H3/t26-,31-,33+,34-,35-/m1/s1
InChIKeyVBMMZFOCKDLDJI-LTCBTEPNSA-N
XLogP8.08
TPSA112.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.83
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (2R,3R,7R,8R,9R)-7-hexadecanoyloxy-8-hydroxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-triene-12-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,7R,8R,9R)-7-hexadecanoyloxy-8-hydroxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-triene-12-carboxylate?
The IUPAC name of methyl (2R,3R,7R,8R,9R)-7-hexadecanoyloxy-8-hydroxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-triene-12-carboxylate (CID 44563511) is methyl (2R,3R,7R,8R,9R)-7-hexadecanoyloxy-8-hydroxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-triene-12-carboxylate.
What is the SMILES notation for methyl (2R,3R,7R,8R,9R)-7-hexadecanoyloxy-8-hydroxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-triene-12-carboxylate?
The canonical SMILES for methyl (2R,3R,7R,8R,9R)-7-hexadecanoyloxy-8-hydroxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-triene-12-carboxylate is C=C(C)[C@H]1Cc2oc(cc2C(=O)OC)[C@H](C(=C)C)[C@H]2C=C(C(=O)O2)[C@@H](OC(=O)CCCCCCCCCCCCCCC)[C@@H]1O.
What is the InChIKey of methyl (2R,3R,7R,8R,9R)-7-hexadecanoyloxy-8-hydroxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-triene-12-carboxylate?
The InChIKey is VBMMZFOCKDLDJI-LTCBTEPNSA-N. The full InChI is InChI=1S/C37H54O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32(38)45-35-28-23-31(44-37(28)41)33(25(4)5)30-22-27(36(40)42-6)29(43-30)21-26(24(2)3)34(35)39/h22-23,26,31,33-35,39H,2,4,7-21H2,1,3,5-6H3/t26-,31-,33+,34-,35-/m1/s1.
What are the key properties of methyl (2R,3R,7R,8R,9R)-7-hexadecanoyloxy-8-hydroxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-triene-12-carboxylate?
methyl (2R,3R,7R,8R,9R)-7-hexadecanoyloxy-8-hydroxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-triene-12-carboxylate has a molecular weight of 626.83 g/mol, XLogP of 8.08, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,7R,8R,9R)-7-hexadecanoyloxy-8-hydroxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-triene-12-carboxylate is sourced from PubChem (CID 44563511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).