[(2S,3R,4R,8R,11S,14R,15R)-15-hydroxy-14-methoxy-4,8,11,15-tetramethyl-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate

C25H40O7 — CID 44584532

IUPAC[(2S,3R,4R,8R,11S,14R,15R)-15-hydroxy-14-methoxy-4,8,11,15-tetramethyl-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate
SMILESCCCC(=O)O[C@]1(C)CCC2[C@@H]3C4OC(C[C@@](C)(O)[C@H](OC)CC[C@]4(C)OC(=O)[C@@H]2C)[C@@H]31
InChIInChI=1S/C25H40O7/c1-7-8-18(26)31-24(4)11-9-15-14(2)22(27)32-25(5)12-10-17(29-6)23(3,28)13-16-20(24)19(15)21(25)30-16/h14-17,19-21,28H,7-13H2,1-6H3/t14-,15?,16?,17-,19+,20+,21?,23-,24-,25+/m1/s1
InChIKeyIPJWOGNRRLDDDL-WOERGQAMSA-N
MW452.59 g/mol
LogP3.40
Rot. Bonds4

About [(2S,3R,4R,8R,11S,14R,15R)-15-hydroxy-14-methoxy-4,8,11,15-tetramethyl-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate

[(2S,3R,4R,8R,11S,14R,15R)-15-hydroxy-14-methoxy-4,8,11,15-tetramethyl-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate (PubChem CID 44584532) has the molecular formula C25H40O7 and a molecular weight of 452.59 g/mol. Its IUPAC name is [(2S,3R,4R,8R,11S,14R,15R)-15-hydroxy-14-methoxy-4,8,11,15-tetramethyl-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate.

Molecular Properties

Compound Name[(2S,3R,4R,8R,11S,14R,15R)-15-hydroxy-14-methoxy-4,8,11,15-tetramethyl-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate
PubChem CID44584532
Molecular FormulaC25H40O7
Molecular Weight452.59 g/mol
Exact Mass452.28
IUPAC Name[(2S,3R,4R,8R,11S,14R,15R)-15-hydroxy-14-methoxy-4,8,11,15-tetramethyl-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate
SMILESCCCC(=O)O[C@]1(C)CCC2[C@@H]3C4OC(C[C@@](C)(O)[C@H](OC)CC[C@]4(C)OC(=O)[C@@H]2C)[C@@H]31
InChIInChI=1S/C25H40O7/c1-7-8-18(26)31-24(4)11-9-15-14(2)22(27)32-25(5)12-10-17(29-6)23(3,28)13-16-20(24)19(15)21(25)30-16/h14-17,19-21,28H,7-13H2,1-6H3/t14-,15?,16?,17-,19+,20+,21?,23-,24-,25+/m1/s1
InChIKeyIPJWOGNRRLDDDL-WOERGQAMSA-N
XLogP3.40
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.59
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2S,3R,4R,8R,11S,14R,15R)-15-hydroxy-14-methoxy-4,8,11,15-tetramethyl-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,8R,11S,14R,15R)-15-hydroxy-14-methoxy-4,8,11,15-tetramethyl-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate?
The IUPAC name of [(2S,3R,4R,8R,11S,14R,15R)-15-hydroxy-14-methoxy-4,8,11,15-tetramethyl-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate (CID 44584532) is [(2S,3R,4R,8R,11S,14R,15R)-15-hydroxy-14-methoxy-4,8,11,15-tetramethyl-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate.
What is the SMILES notation for [(2S,3R,4R,8R,11S,14R,15R)-15-hydroxy-14-methoxy-4,8,11,15-tetramethyl-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate?
The canonical SMILES for [(2S,3R,4R,8R,11S,14R,15R)-15-hydroxy-14-methoxy-4,8,11,15-tetramethyl-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate is CCCC(=O)O[C@]1(C)CCC2[C@@H]3C4OC(C[C@@](C)(O)[C@H](OC)CC[C@]4(C)OC(=O)[C@@H]2C)[C@@H]31.
What is the InChIKey of [(2S,3R,4R,8R,11S,14R,15R)-15-hydroxy-14-methoxy-4,8,11,15-tetramethyl-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate?
The InChIKey is IPJWOGNRRLDDDL-WOERGQAMSA-N. The full InChI is InChI=1S/C25H40O7/c1-7-8-18(26)31-24(4)11-9-15-14(2)22(27)32-25(5)12-10-17(29-6)23(3,28)13-16-20(24)19(15)21(25)30-16/h14-17,19-21,28H,7-13H2,1-6H3/t14-,15?,16?,17-,19+,20+,21?,23-,24-,25+/m1/s1.
What are the key properties of [(2S,3R,4R,8R,11S,14R,15R)-15-hydroxy-14-methoxy-4,8,11,15-tetramethyl-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate?
[(2S,3R,4R,8R,11S,14R,15R)-15-hydroxy-14-methoxy-4,8,11,15-tetramethyl-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate has a molecular weight of 452.59 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,8R,11S,14R,15R)-15-hydroxy-14-methoxy-4,8,11,15-tetramethyl-9-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate is sourced from PubChem (CID 44584532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).