methyl (2R,3R,7R,8R)-8-hydroxy-7-[(Z)-octadec-9-enoyl]oxy-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

C39H56O8 — CID 177449402

IUPACmethyl (2R,3R,7R,8R)-8-hydroxy-7-[(Z)-octadec-9-enoyl]oxy-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)C1Cc2oc(cc2C(=O)OC)[C@H](C(=C)C)[C@H]2C=C(C(=O)O2)[C@@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)[C@@H]1O
InChIInChI=1S/C39H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34(40)47-37-30-25-33(46-39(30)43)35(27(4)5)32-24-29(38(42)44-6)31(45-32)23-28(26(2)3)36(37)41/h14-15,24-25,28,33,35-37,41H,2,4,7-13,16-23H2,1,3,5-6H3/b15-14-/t28?,33-,35+,36-,37-/m1/s1
InChIKeyONLCMSPNILUOSH-NTEZLJSXSA-N
MW652.87 g/mol
LogP8.64
Rot. Bonds19

About methyl (2R,3R,7R,8R)-8-hydroxy-7-[(Z)-octadec-9-enoyl]oxy-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)-8-hydroxy-7-[(Z)-octadec-9-enoyl]oxy-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 177449402) has the molecular formula C39H56O8 and a molecular weight of 652.87 g/mol. Its IUPAC name is methyl (2R,3R,7R,8R)-8-hydroxy-7-[(Z)-octadec-9-enoyl]oxy-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)-8-hydroxy-7-[(Z)-octadec-9-enoyl]oxy-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 CID177449402
Molecular FormulaC39H56O8
Molecular Weight652.87 g/mol
Exact Mass652.40
IUPAC Namemethyl (2R,3R,7R,8R)-8-hydroxy-7-[(Z)-octadec-9-enoyl]oxy-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)C1Cc2oc(cc2C(=O)OC)[C@H](C(=C)C)[C@H]2C=C(C(=O)O2)[C@@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)[C@@H]1O
InChIInChI=1S/C39H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34(40)47-37-30-25-33(46-39(30)43)35(27(4)5)32-24-29(38(42)44-6)31(45-32)23-28(26(2)3)36(37)41/h14-15,24-25,28,33,35-37,41H,2,4,7-13,16-23H2,1,3,5-6H3/b15-14-/t28?,33-,35+,36-,37-/m1/s1
InChIKeyONLCMSPNILUOSH-NTEZLJSXSA-N
XLogP8.64
TPSA112.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.87
LogP ≤ 58.64
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)-8-hydroxy-7-[(Z)-octadec-9-enoyl]oxy-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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Related Compounds

methyl 8-hydroxy-7-methoxy-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 74052259
1-O-methyl 2-O-octadec-9-enoyl benzene-1,2-dicarboxylate
CID 173011651
(4-hexadecanoyloxycyclohexyl) (Z)-octadec-9-enoate
CID 101255387
[4-[(Z)-octadec-9-enoyl]oxycyclohexyl] (Z)-octadec-9-enoate
CID 101255389
methyl (E)-octadec-12-enoate
CID 5364503
methyl (Z)-dotriacont-15-enoate
CID 100966062
methyl octadec-7-enoate
CID 543314
methyl (Z)-octadec-12-enoate
CID 12963317
methyl (Z)-octadec-9-enoate
CID 5364509
methyl (E)-octadec-7-enoate
CID 5364440
[(3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 141182457
methyl (Z)-octadec-9-enoate;oxolane-2,5-dione
CID 175105186

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,7R,8R)-8-hydroxy-7-[(Z)-octadec-9-enoyl]oxy-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)-8-hydroxy-7-[(Z)-octadec-9-enoyl]oxy-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 177449402) is methyl (2R,3R,7R,8R)-8-hydroxy-7-[(Z)-octadec-9-enoyl]oxy-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)-8-hydroxy-7-[(Z)-octadec-9-enoyl]oxy-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)-8-hydroxy-7-[(Z)-octadec-9-enoyl]oxy-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)C1Cc2oc(cc2C(=O)OC)[C@H](C(=C)C)[C@H]2C=C(C(=O)O2)[C@@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)[C@@H]1O.
What is the InChIKey of methyl (2R,3R,7R,8R)-8-hydroxy-7-[(Z)-octadec-9-enoyl]oxy-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 ONLCMSPNILUOSH-NTEZLJSXSA-N. The full InChI is InChI=1S/C39H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34(40)47-37-30-25-33(46-39(30)43)35(27(4)5)32-24-29(38(42)44-6)31(45-32)23-28(26(2)3)36(37)41/h14-15,24-25,28,33,35-37,41H,2,4,7-13,16-23H2,1,3,5-6H3/b15-14-/t28?,33-,35+,36-,37-/m1/s1.
What are the key properties of methyl (2R,3R,7R,8R)-8-hydroxy-7-[(Z)-octadec-9-enoyl]oxy-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)-8-hydroxy-7-[(Z)-octadec-9-enoyl]oxy-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 652.87 g/mol, XLogP of 8.64, 19 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)-8-hydroxy-7-[(Z)-octadec-9-enoyl]oxy-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 177449402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).