[(Z,4S,5S,6R,7R,8R,9R)-7,9-dihydroxy-4,6,8-trimethyl-5-[(1S)-1-phenylethoxy]dec-2-en-3-yl] 2-methylpropanoate

C25H40O5 — CID 53473553

IUPAC[(Z,4S,5S,6R,7R,8R,9R)-7,9-dihydroxy-4,6,8-trimethyl-5-[(1S)-1-phenylethoxy]dec-2-en-3-yl] 2-methylpropanoate
SMILESC/C=C(\OC(=O)C(C)C)[C@@H](C)[C@@H](O[C@@H](C)c1ccccc1)[C@H](C)[C@H](O)[C@H](C)[C@@H](C)O
InChIInChI=1S/C25H40O5/c1-9-22(30-25(28)15(2)3)17(5)24(18(6)23(27)16(4)19(7)26)29-20(8)21-13-11-10-12-14-21/h9-20,23-24,26-27H,1-8H3/b22-9-/t16-,17-,18-,19-,20+,23-,24-/m1/s1
InChIKeyXPQBXTYNRUBURV-BKJXSGRLSA-N
MW420.59 g/mol
LogP4.89
Rot. Bonds11

About [(Z,4S,5S,6R,7R,8R,9R)-7,9-dihydroxy-4,6,8-trimethyl-5-[(1S)-1-phenylethoxy]dec-2-en-3-yl] 2-methylpropanoate

[(Z,4S,5S,6R,7R,8R,9R)-7,9-dihydroxy-4,6,8-trimethyl-5-[(1S)-1-phenylethoxy]dec-2-en-3-yl] 2-methylpropanoate (PubChem CID 53473553) has the molecular formula C25H40O5 and a molecular weight of 420.59 g/mol. Its IUPAC name is [(Z,4S,5S,6R,7R,8R,9R)-7,9-dihydroxy-4,6,8-trimethyl-5-[(1S)-1-phenylethoxy]dec-2-en-3-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(Z,4S,5S,6R,7R,8R,9R)-7,9-dihydroxy-4,6,8-trimethyl-5-[(1S)-1-phenylethoxy]dec-2-en-3-yl] 2-methylpropanoate
PubChem CID53473553
Molecular FormulaC25H40O5
Molecular Weight420.59 g/mol
Exact Mass420.29
IUPAC Name[(Z,4S,5S,6R,7R,8R,9R)-7,9-dihydroxy-4,6,8-trimethyl-5-[(1S)-1-phenylethoxy]dec-2-en-3-yl] 2-methylpropanoate
SMILESC/C=C(\OC(=O)C(C)C)[C@@H](C)[C@@H](O[C@@H](C)c1ccccc1)[C@H](C)[C@H](O)[C@H](C)[C@@H](C)O
InChIInChI=1S/C25H40O5/c1-9-22(30-25(28)15(2)3)17(5)24(18(6)23(27)16(4)19(7)26)29-20(8)21-13-11-10-12-14-21/h9-20,23-24,26-27H,1-8H3/b22-9-/t16-,17-,18-,19-,20+,23-,24-/m1/s1
InChIKeyXPQBXTYNRUBURV-BKJXSGRLSA-N
XLogP4.89
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.59
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze [(Z,4S,5S,6R,7R,8R,9R)-7,9-dihydroxy-4,6,8-trimethyl-5-[(1S)-1-phenylethoxy]dec-2-en-3-yl] 2-methylpropanoate with MolForge

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Related Compounds

(Z,4S,5S,6S)-4,6-dimethyl-5-[(1S)-1-phenylethoxy]-7-triethylsilyloxynon-7-en-3-one
CID 11304667
1-phenylethyl 2-methylpropanoate;2-phenylethyl 2-methylpropanoate
CID 174429425
1-phenylethyl (2S)-2-aminopropanoate
CID 61279668
[(1R)-1-phenylethyl] 2,2-diphenylacetate
CID 11001611
[4-(2-methylpropanoyloxy)-3-phenylbutyl] 2-methylpropanoate
CID 123909270
(1S,2S,3R)-2-methyl-1-phenylbutane-1,3-diol
CID 71349785
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
ethyl (2R,3R,4R,5S)-3,5-dihydroxy-2,4-dimethyl-5-phenylpentanoate
CID 101157464
2-phenylpropyl 2-methylpropanoate
CID 576240
[(1R)-1-phenylethyl] 2-oxoacetate
CID 54399353
benzhydryl (2S)-2-hydroxy-4-methylpentanoate
CID 10266710
[(2S)-1-oxo-1-(1-phenylethoxy)propan-2-yl] (2S)-2-hydroxypropanoate
CID 11962000

Frequently Asked Questions

What is the IUPAC name of [(Z,4S,5S,6R,7R,8R,9R)-7,9-dihydroxy-4,6,8-trimethyl-5-[(1S)-1-phenylethoxy]dec-2-en-3-yl] 2-methylpropanoate?
The IUPAC name of [(Z,4S,5S,6R,7R,8R,9R)-7,9-dihydroxy-4,6,8-trimethyl-5-[(1S)-1-phenylethoxy]dec-2-en-3-yl] 2-methylpropanoate (CID 53473553) is [(Z,4S,5S,6R,7R,8R,9R)-7,9-dihydroxy-4,6,8-trimethyl-5-[(1S)-1-phenylethoxy]dec-2-en-3-yl] 2-methylpropanoate.
What is the SMILES notation for [(Z,4S,5S,6R,7R,8R,9R)-7,9-dihydroxy-4,6,8-trimethyl-5-[(1S)-1-phenylethoxy]dec-2-en-3-yl] 2-methylpropanoate?
The canonical SMILES for [(Z,4S,5S,6R,7R,8R,9R)-7,9-dihydroxy-4,6,8-trimethyl-5-[(1S)-1-phenylethoxy]dec-2-en-3-yl] 2-methylpropanoate is C/C=C(\OC(=O)C(C)C)[C@@H](C)[C@@H](O[C@@H](C)c1ccccc1)[C@H](C)[C@H](O)[C@H](C)[C@@H](C)O.
What is the InChIKey of [(Z,4S,5S,6R,7R,8R,9R)-7,9-dihydroxy-4,6,8-trimethyl-5-[(1S)-1-phenylethoxy]dec-2-en-3-yl] 2-methylpropanoate?
The InChIKey is XPQBXTYNRUBURV-BKJXSGRLSA-N. The full InChI is InChI=1S/C25H40O5/c1-9-22(30-25(28)15(2)3)17(5)24(18(6)23(27)16(4)19(7)26)29-20(8)21-13-11-10-12-14-21/h9-20,23-24,26-27H,1-8H3/b22-9-/t16-,17-,18-,19-,20+,23-,24-/m1/s1.
What are the key properties of [(Z,4S,5S,6R,7R,8R,9R)-7,9-dihydroxy-4,6,8-trimethyl-5-[(1S)-1-phenylethoxy]dec-2-en-3-yl] 2-methylpropanoate?
[(Z,4S,5S,6R,7R,8R,9R)-7,9-dihydroxy-4,6,8-trimethyl-5-[(1S)-1-phenylethoxy]dec-2-en-3-yl] 2-methylpropanoate has a molecular weight of 420.59 g/mol, XLogP of 4.89, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,4S,5S,6R,7R,8R,9R)-7,9-dihydroxy-4,6,8-trimethyl-5-[(1S)-1-phenylethoxy]dec-2-en-3-yl] 2-methylpropanoate is sourced from PubChem (CID 53473553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).