[(Z,2S)-5-[[4-[(2E,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] acetate

C27H41NO6 — CID 90666871

IUPAC[(Z,2S)-5-[[4-[(2E,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] acetate
SMILESCC(=O)O[C@@H](C)/C=C\C(=O)NC1CCC(C/C=C(C)/C=C/[C@H]2OC(C)(C)C[C@@]3(CO3)[C@@H]2O)CC1
InChIInChI=1S/C27H41NO6/c1-18(7-14-23-25(31)27(17-32-27)16-26(4,5)34-23)6-9-21-10-12-22(13-11-21)28-24(30)15-8-19(2)33-20(3)29/h6-8,14-15,19,21-23,25,31H,9-13,16-17H2,1-5H3,(H,28,30)/b14-7+,15-8-,18-6+/t19-,21?,22?,23+,25+,27+/m0/s1
InChIKeyUKIBQUCRXNUREB-FGBITNSWSA-N
MW475.63 g/mol
LogP3.76
Rot. Bonds8

About [(Z,2S)-5-[[4-[(2E,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] acetate

[(Z,2S)-5-[[4-[(2E,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] acetate (PubChem CID 90666871) has the molecular formula C27H41NO6 and a molecular weight of 475.63 g/mol. Its IUPAC name is [(Z,2S)-5-[[4-[(2E,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(Z,2S)-5-[[4-[(2E,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] acetate
PubChem CID90666871
Molecular FormulaC27H41NO6
Molecular Weight475.63 g/mol
Exact Mass475.29
IUPAC Name[(Z,2S)-5-[[4-[(2E,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] acetate
SMILESCC(=O)O[C@@H](C)/C=C\C(=O)NC1CCC(C/C=C(C)/C=C/[C@H]2OC(C)(C)C[C@@]3(CO3)[C@@H]2O)CC1
InChIInChI=1S/C27H41NO6/c1-18(7-14-23-25(31)27(17-32-27)16-26(4,5)34-23)6-9-21-10-12-22(13-11-21)28-24(30)15-8-19(2)33-20(3)29/h6-8,14-15,19,21-23,25,31H,9-13,16-17H2,1-5H3,(H,28,30)/b14-7+,15-8-,18-6+/t19-,21?,22?,23+,25+,27+/m0/s1
InChIKeyUKIBQUCRXNUREB-FGBITNSWSA-N
XLogP3.76
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.63
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(Z,2S)-5-[[4-[(2E,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(Z,2S)-5-[[4-[(2E,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] acetate?
The IUPAC name of [(Z,2S)-5-[[4-[(2E,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] acetate (CID 90666871) is [(Z,2S)-5-[[4-[(2E,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] acetate.
What is the SMILES notation for [(Z,2S)-5-[[4-[(2E,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] acetate?
The canonical SMILES for [(Z,2S)-5-[[4-[(2E,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] acetate is CC(=O)O[C@@H](C)/C=C\C(=O)NC1CCC(C/C=C(C)/C=C/[C@H]2OC(C)(C)C[C@@]3(CO3)[C@@H]2O)CC1.
What is the InChIKey of [(Z,2S)-5-[[4-[(2E,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] acetate?
The InChIKey is UKIBQUCRXNUREB-FGBITNSWSA-N. The full InChI is InChI=1S/C27H41NO6/c1-18(7-14-23-25(31)27(17-32-27)16-26(4,5)34-23)6-9-21-10-12-22(13-11-21)28-24(30)15-8-19(2)33-20(3)29/h6-8,14-15,19,21-23,25,31H,9-13,16-17H2,1-5H3,(H,28,30)/b14-7+,15-8-,18-6+/t19-,21?,22?,23+,25+,27+/m0/s1.
What are the key properties of [(Z,2S)-5-[[4-[(2E,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] acetate?
[(Z,2S)-5-[[4-[(2E,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] acetate has a molecular weight of 475.63 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,2S)-5-[[4-[(2E,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] acetate is sourced from PubChem (CID 90666871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).