methyl 3-[2-[(2R)-4-hydroxy-5-[(1R,3S,4R,5R,6S,8S,10R)-5-[(4-methoxyphenyl)methoxy]-4,12,12-trimethyl-2,7,11,13-tetraoxatricyclo[8.5.0.03,8]pentadecan-6-yl]-2-methyl-3-methylidenepentyl]-5,5-dimethyl-1,3-dioxan-2-yl]propanoate

C39H60O11 — CID 122664766

IUPACmethyl 3-[2-[(2R)-4-hydroxy-5-[(1R,3S,4R,5R,6S,8S,10R)-5-[(4-methoxyphenyl)methoxy]-4,12,12-trimethyl-2,7,11,13-tetraoxatricyclo[8.5.0.03,8]pentadecan-6-yl]-2-methyl-3-methylidenepentyl]-5,5-dimethyl-1,3-dioxan-2-yl]propanoate
SMILESC=C(C(O)C[C@@H]1O[C@H]2C[C@H]3OC(C)(C)OCC[C@H]3O[C@H]2[C@H](C)[C@H]1OCc1ccc(OC)cc1)[C@H](C)CC1(CCC(=O)OC)OCC(C)(C)CO1
InChIInChI=1S/C39H60O11/c1-24(20-39(16-14-34(41)43-9)46-22-37(4,5)23-47-39)25(2)29(40)18-32-35(44-21-27-10-12-28(42-8)13-11-27)26(3)36-33(48-32)19-31-30(49-36)15-17-45-38(6,7)50-31/h10-13,24,26,29-33,35-36,40H,2,14-23H2,1,3-9H3/t24-,26-,29?,30-,31-,32+,33+,35-,36+/m1/s1
InChIKeyIWNUUAAIHHHZDT-HDWFIJEVSA-N
MW704.90 g/mol
LogP5.74
Rot. Bonds13

About methyl 3-[2-[(2R)-4-hydroxy-5-[(1R,3S,4R,5R,6S,8S,10R)-5-[(4-methoxyphenyl)methoxy]-4,12,12-trimethyl-2,7,11,13-tetraoxatricyclo[8.5.0.03,8]pentadecan-6-yl]-2-methyl-3-methylidenepentyl]-5,5-dimethyl-1,3-dioxan-2-yl]propanoate

methyl 3-[2-[(2R)-4-hydroxy-5-[(1R,3S,4R,5R,6S,8S,10R)-5-[(4-methoxyphenyl)methoxy]-4,12,12-trimethyl-2,7,11,13-tetraoxatricyclo[8.5.0.03,8]pentadecan-6-yl]-2-methyl-3-methylidenepentyl]-5,5-dimethyl-1,3-dioxan-2-yl]propanoate (PubChem CID 122664766) has the molecular formula C39H60O11 and a molecular weight of 704.90 g/mol. Its IUPAC name is methyl 3-[2-[(2R)-4-hydroxy-5-[(1R,3S,4R,5R,6S,8S,10R)-5-[(4-methoxyphenyl)methoxy]-4,12,12-trimethyl-2,7,11,13-tetraoxatricyclo[8.5.0.03,8]pentadecan-6-yl]-2-methyl-3-methylidenepentyl]-5,5-dimethyl-1,3-dioxan-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[(2R)-4-hydroxy-5-[(1R,3S,4R,5R,6S,8S,10R)-5-[(4-methoxyphenyl)methoxy]-4,12,12-trimethyl-2,7,11,13-tetraoxatricyclo[8.5.0.03,8]pentadecan-6-yl]-2-methyl-3-methylidenepentyl]-5,5-dimethyl-1,3-dioxan-2-yl]propanoate
PubChem CID122664766
Molecular FormulaC39H60O11
Molecular Weight704.90 g/mol
Exact Mass704.41
IUPAC Namemethyl 3-[2-[(2R)-4-hydroxy-5-[(1R,3S,4R,5R,6S,8S,10R)-5-[(4-methoxyphenyl)methoxy]-4,12,12-trimethyl-2,7,11,13-tetraoxatricyclo[8.5.0.03,8]pentadecan-6-yl]-2-methyl-3-methylidenepentyl]-5,5-dimethyl-1,3-dioxan-2-yl]propanoate
SMILESC=C(C(O)C[C@@H]1O[C@H]2C[C@H]3OC(C)(C)OCC[C@H]3O[C@H]2[C@H](C)[C@H]1OCc1ccc(OC)cc1)[C@H](C)CC1(CCC(=O)OC)OCC(C)(C)CO1
InChIInChI=1S/C39H60O11/c1-24(20-39(16-14-34(41)43-9)46-22-37(4,5)23-47-39)25(2)29(40)18-32-35(44-21-27-10-12-28(42-8)13-11-27)26(3)36-33(48-32)19-31-30(49-36)15-17-45-38(6,7)50-31/h10-13,24,26,29-33,35-36,40H,2,14-23H2,1,3-9H3/t24-,26-,29?,30-,31-,32+,33+,35-,36+/m1/s1
InChIKeyIWNUUAAIHHHZDT-HDWFIJEVSA-N
XLogP5.74
TPSA120.37 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500704.90
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl 3-[2-[(2R)-4-hydroxy-5-[(1R,3S,4R,5R,6S,8S,10R)-5-[(4-methoxyphenyl)methoxy]-4,12,12-trimethyl-2,7,11,13-tetraoxatricyclo[8.5.0.03,8]pentadecan-6-yl]-2-methyl-3-methylidenepentyl]-5,5-dimethyl-1,3-dioxan-2-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(2R)-4-hydroxy-5-[(1R,3S,4R,5R,6S,8S,10R)-5-[(4-methoxyphenyl)methoxy]-4,12,12-trimethyl-2,7,11,13-tetraoxatricyclo[8.5.0.03,8]pentadecan-6-yl]-2-methyl-3-methylidenepentyl]-5,5-dimethyl-1,3-dioxan-2-yl]propanoate?
The IUPAC name of methyl 3-[2-[(2R)-4-hydroxy-5-[(1R,3S,4R,5R,6S,8S,10R)-5-[(4-methoxyphenyl)methoxy]-4,12,12-trimethyl-2,7,11,13-tetraoxatricyclo[8.5.0.03,8]pentadecan-6-yl]-2-methyl-3-methylidenepentyl]-5,5-dimethyl-1,3-dioxan-2-yl]propanoate (CID 122664766) is methyl 3-[2-[(2R)-4-hydroxy-5-[(1R,3S,4R,5R,6S,8S,10R)-5-[(4-methoxyphenyl)methoxy]-4,12,12-trimethyl-2,7,11,13-tetraoxatricyclo[8.5.0.03,8]pentadecan-6-yl]-2-methyl-3-methylidenepentyl]-5,5-dimethyl-1,3-dioxan-2-yl]propanoate.
What is the SMILES notation for methyl 3-[2-[(2R)-4-hydroxy-5-[(1R,3S,4R,5R,6S,8S,10R)-5-[(4-methoxyphenyl)methoxy]-4,12,12-trimethyl-2,7,11,13-tetraoxatricyclo[8.5.0.03,8]pentadecan-6-yl]-2-methyl-3-methylidenepentyl]-5,5-dimethyl-1,3-dioxan-2-yl]propanoate?
The canonical SMILES for methyl 3-[2-[(2R)-4-hydroxy-5-[(1R,3S,4R,5R,6S,8S,10R)-5-[(4-methoxyphenyl)methoxy]-4,12,12-trimethyl-2,7,11,13-tetraoxatricyclo[8.5.0.03,8]pentadecan-6-yl]-2-methyl-3-methylidenepentyl]-5,5-dimethyl-1,3-dioxan-2-yl]propanoate is C=C(C(O)C[C@@H]1O[C@H]2C[C@H]3OC(C)(C)OCC[C@H]3O[C@H]2[C@H](C)[C@H]1OCc1ccc(OC)cc1)[C@H](C)CC1(CCC(=O)OC)OCC(C)(C)CO1.
What is the InChIKey of methyl 3-[2-[(2R)-4-hydroxy-5-[(1R,3S,4R,5R,6S,8S,10R)-5-[(4-methoxyphenyl)methoxy]-4,12,12-trimethyl-2,7,11,13-tetraoxatricyclo[8.5.0.03,8]pentadecan-6-yl]-2-methyl-3-methylidenepentyl]-5,5-dimethyl-1,3-dioxan-2-yl]propanoate?
The InChIKey is IWNUUAAIHHHZDT-HDWFIJEVSA-N. The full InChI is InChI=1S/C39H60O11/c1-24(20-39(16-14-34(41)43-9)46-22-37(4,5)23-47-39)25(2)29(40)18-32-35(44-21-27-10-12-28(42-8)13-11-27)26(3)36-33(48-32)19-31-30(49-36)15-17-45-38(6,7)50-31/h10-13,24,26,29-33,35-36,40H,2,14-23H2,1,3-9H3/t24-,26-,29?,30-,31-,32+,33+,35-,36+/m1/s1.
What are the key properties of methyl 3-[2-[(2R)-4-hydroxy-5-[(1R,3S,4R,5R,6S,8S,10R)-5-[(4-methoxyphenyl)methoxy]-4,12,12-trimethyl-2,7,11,13-tetraoxatricyclo[8.5.0.03,8]pentadecan-6-yl]-2-methyl-3-methylidenepentyl]-5,5-dimethyl-1,3-dioxan-2-yl]propanoate?
methyl 3-[2-[(2R)-4-hydroxy-5-[(1R,3S,4R,5R,6S,8S,10R)-5-[(4-methoxyphenyl)methoxy]-4,12,12-trimethyl-2,7,11,13-tetraoxatricyclo[8.5.0.03,8]pentadecan-6-yl]-2-methyl-3-methylidenepentyl]-5,5-dimethyl-1,3-dioxan-2-yl]propanoate has a molecular weight of 704.90 g/mol, XLogP of 5.74, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(2R)-4-hydroxy-5-[(1R,3S,4R,5R,6S,8S,10R)-5-[(4-methoxyphenyl)methoxy]-4,12,12-trimethyl-2,7,11,13-tetraoxatricyclo[8.5.0.03,8]pentadecan-6-yl]-2-methyl-3-methylidenepentyl]-5,5-dimethyl-1,3-dioxan-2-yl]propanoate is sourced from PubChem (CID 122664766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).