[(2E)-2-[(2S)-2-[(1S,2R,5S)-5-[(2S)-but-3-en-2-yl]-2-(methoxymethoxy)-2-(methoxymethyl)cyclopentanecarbonyl]-2-methyl-5-propan-2-ylcyclopentylidene]ethyl] acetate

C27H44O6 — CID 162403396

IUPAC[(2E)-2-[(2S)-2-[(1S,2R,5S)-5-[(2S)-but-3-en-2-yl]-2-(methoxymethoxy)-2-(methoxymethyl)cyclopentanecarbonyl]-2-methyl-5-propan-2-ylcyclopentylidene]ethyl] acetate
SMILESC=C[C@H](C)[C@@H]1CC[C@@](COC)(OCOC)[C@H]1C(=O)[C@@]1(C)CCC(C(C)C)/C1=C\COC(C)=O
InChIInChI=1S/C27H44O6/c1-9-19(4)22-11-14-27(16-30-7,33-17-31-8)24(22)25(29)26(6)13-10-21(18(2)3)23(26)12-15-32-20(5)28/h9,12,18-19,21-22,24H,1,10-11,13-17H2,2-8H3/b23-12+/t19-,21?,22-,24+,26-,27-/m0/s1
InChIKeyIYTQQBRSBAFTKH-XUIPGNBFSA-N
MW464.64 g/mol
LogP4.97
Rot. Bonds12

About [(2E)-2-[(2S)-2-[(1S,2R,5S)-5-[(2S)-but-3-en-2-yl]-2-(methoxymethoxy)-2-(methoxymethyl)cyclopentanecarbonyl]-2-methyl-5-propan-2-ylcyclopentylidene]ethyl] acetate

[(2E)-2-[(2S)-2-[(1S,2R,5S)-5-[(2S)-but-3-en-2-yl]-2-(methoxymethoxy)-2-(methoxymethyl)cyclopentanecarbonyl]-2-methyl-5-propan-2-ylcyclopentylidene]ethyl] acetate (PubChem CID 162403396) has the molecular formula C27H44O6 and a molecular weight of 464.64 g/mol. Its IUPAC name is [(2E)-2-[(2S)-2-[(1S,2R,5S)-5-[(2S)-but-3-en-2-yl]-2-(methoxymethoxy)-2-(methoxymethyl)cyclopentanecarbonyl]-2-methyl-5-propan-2-ylcyclopentylidene]ethyl] acetate.

Molecular Properties

Compound Name[(2E)-2-[(2S)-2-[(1S,2R,5S)-5-[(2S)-but-3-en-2-yl]-2-(methoxymethoxy)-2-(methoxymethyl)cyclopentanecarbonyl]-2-methyl-5-propan-2-ylcyclopentylidene]ethyl] acetate
PubChem CID162403396
Molecular FormulaC27H44O6
Molecular Weight464.64 g/mol
Exact Mass464.31
IUPAC Name[(2E)-2-[(2S)-2-[(1S,2R,5S)-5-[(2S)-but-3-en-2-yl]-2-(methoxymethoxy)-2-(methoxymethyl)cyclopentanecarbonyl]-2-methyl-5-propan-2-ylcyclopentylidene]ethyl] acetate
SMILESC=C[C@H](C)[C@@H]1CC[C@@](COC)(OCOC)[C@H]1C(=O)[C@@]1(C)CCC(C(C)C)/C1=C\COC(C)=O
InChIInChI=1S/C27H44O6/c1-9-19(4)22-11-14-27(16-30-7,33-17-31-8)24(22)25(29)26(6)13-10-21(18(2)3)23(26)12-15-32-20(5)28/h9,12,18-19,21-22,24H,1,10-11,13-17H2,2-8H3/b23-12+/t19-,21?,22-,24+,26-,27-/m0/s1
InChIKeyIYTQQBRSBAFTKH-XUIPGNBFSA-N
XLogP4.97
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.64
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2E)-2-[(2S)-2-[(1S,2R,5S)-5-[(2S)-but-3-en-2-yl]-2-(methoxymethoxy)-2-(methoxymethyl)cyclopentanecarbonyl]-2-methyl-5-propan-2-ylcyclopentylidene]ethyl] acetate?
The IUPAC name of [(2E)-2-[(2S)-2-[(1S,2R,5S)-5-[(2S)-but-3-en-2-yl]-2-(methoxymethoxy)-2-(methoxymethyl)cyclopentanecarbonyl]-2-methyl-5-propan-2-ylcyclopentylidene]ethyl] acetate (CID 162403396) is [(2E)-2-[(2S)-2-[(1S,2R,5S)-5-[(2S)-but-3-en-2-yl]-2-(methoxymethoxy)-2-(methoxymethyl)cyclopentanecarbonyl]-2-methyl-5-propan-2-ylcyclopentylidene]ethyl] acetate.
What is the SMILES notation for [(2E)-2-[(2S)-2-[(1S,2R,5S)-5-[(2S)-but-3-en-2-yl]-2-(methoxymethoxy)-2-(methoxymethyl)cyclopentanecarbonyl]-2-methyl-5-propan-2-ylcyclopentylidene]ethyl] acetate?
The canonical SMILES for [(2E)-2-[(2S)-2-[(1S,2R,5S)-5-[(2S)-but-3-en-2-yl]-2-(methoxymethoxy)-2-(methoxymethyl)cyclopentanecarbonyl]-2-methyl-5-propan-2-ylcyclopentylidene]ethyl] acetate is C=C[C@H](C)[C@@H]1CC[C@@](COC)(OCOC)[C@H]1C(=O)[C@@]1(C)CCC(C(C)C)/C1=C\COC(C)=O.
What is the InChIKey of [(2E)-2-[(2S)-2-[(1S,2R,5S)-5-[(2S)-but-3-en-2-yl]-2-(methoxymethoxy)-2-(methoxymethyl)cyclopentanecarbonyl]-2-methyl-5-propan-2-ylcyclopentylidene]ethyl] acetate?
The InChIKey is IYTQQBRSBAFTKH-XUIPGNBFSA-N. The full InChI is InChI=1S/C27H44O6/c1-9-19(4)22-11-14-27(16-30-7,33-17-31-8)24(22)25(29)26(6)13-10-21(18(2)3)23(26)12-15-32-20(5)28/h9,12,18-19,21-22,24H,1,10-11,13-17H2,2-8H3/b23-12+/t19-,21?,22-,24+,26-,27-/m0/s1.
What are the key properties of [(2E)-2-[(2S)-2-[(1S,2R,5S)-5-[(2S)-but-3-en-2-yl]-2-(methoxymethoxy)-2-(methoxymethyl)cyclopentanecarbonyl]-2-methyl-5-propan-2-ylcyclopentylidene]ethyl] acetate?
[(2E)-2-[(2S)-2-[(1S,2R,5S)-5-[(2S)-but-3-en-2-yl]-2-(methoxymethoxy)-2-(methoxymethyl)cyclopentanecarbonyl]-2-methyl-5-propan-2-ylcyclopentylidene]ethyl] acetate has a molecular weight of 464.64 g/mol, XLogP of 4.97, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-[(2S)-2-[(1S,2R,5S)-5-[(2S)-but-3-en-2-yl]-2-(methoxymethoxy)-2-(methoxymethyl)cyclopentanecarbonyl]-2-methyl-5-propan-2-ylcyclopentylidene]ethyl] acetate is sourced from PubChem (CID 162403396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).