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

C27H41NO8 — CID 51350061

IUPAC[(Z,2S)-5-[[(4R,6S)-2-[(2E,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-4,6-dimethyl-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] acetate
SMILESCC(=O)O[C@@H](C)/C=C\C(=O)NC1[C@H](C)OC(C/C=C(C)/C=C/[C@H]2OC(C)(C)C[C@@]3(CO3)[C@@H]2O)O[C@@H]1C
InChIInChI=1S/C27H41NO8/c1-16(8-11-21-25(31)27(15-32-27)14-26(6,7)36-21)9-13-23-34-18(3)24(19(4)35-23)28-22(30)12-10-17(2)33-20(5)29/h8-12,17-19,21,23-25,31H,13-15H2,1-7H3,(H,28,30)/b11-8+,12-10-,16-9+/t17-,18-,19+,21+,23?,24?,25+,27+/m0/s1
InChIKeyPITUPQCHSFHJAH-ZYFYCECWSA-N
MW507.62 g/mol
LogP2.72
Rot. Bonds8

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

[(Z,2S)-5-[[(4R,6S)-2-[(2E,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-4,6-dimethyl-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] acetate (PubChem CID 51350061) has the molecular formula C27H41NO8 and a molecular weight of 507.62 g/mol. Its IUPAC name is [(Z,2S)-5-[[(4R,6S)-2-[(2E,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-4,6-dimethyl-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(Z,2S)-5-[[(4R,6S)-2-[(2E,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-4,6-dimethyl-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] acetate
PubChem CID51350061
Molecular FormulaC27H41NO8
Molecular Weight507.62 g/mol
Exact Mass507.28
IUPAC Name[(Z,2S)-5-[[(4R,6S)-2-[(2E,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-4,6-dimethyl-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] acetate
SMILESCC(=O)O[C@@H](C)/C=C\C(=O)NC1[C@H](C)OC(C/C=C(C)/C=C/[C@H]2OC(C)(C)C[C@@]3(CO3)[C@@H]2O)O[C@@H]1C
InChIInChI=1S/C27H41NO8/c1-16(8-11-21-25(31)27(15-32-27)14-26(6,7)36-21)9-13-23-34-18(3)24(19(4)35-23)28-22(30)12-10-17(2)33-20(5)29/h8-12,17-19,21,23-25,31H,13-15H2,1-7H3,(H,28,30)/b11-8+,12-10-,16-9+/t17-,18-,19+,21+,23?,24?,25+,27+/m0/s1
InChIKeyPITUPQCHSFHJAH-ZYFYCECWSA-N
XLogP2.72
TPSA115.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.62
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[[(4R,6S)-2-[(2E,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-4,6-dimethyl-1,3-dioxan-5-yl]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-[[(4R,6S)-2-[(2E,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-4,6-dimethyl-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] acetate?
The IUPAC name of [(Z,2S)-5-[[(4R,6S)-2-[(2E,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-4,6-dimethyl-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] acetate (CID 51350061) is [(Z,2S)-5-[[(4R,6S)-2-[(2E,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-4,6-dimethyl-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] acetate.
What is the SMILES notation for [(Z,2S)-5-[[(4R,6S)-2-[(2E,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-4,6-dimethyl-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] acetate?
The canonical SMILES for [(Z,2S)-5-[[(4R,6S)-2-[(2E,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-4,6-dimethyl-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] acetate is CC(=O)O[C@@H](C)/C=C\C(=O)NC1[C@H](C)OC(C/C=C(C)/C=C/[C@H]2OC(C)(C)C[C@@]3(CO3)[C@@H]2O)O[C@@H]1C.
What is the InChIKey of [(Z,2S)-5-[[(4R,6S)-2-[(2E,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-4,6-dimethyl-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] acetate?
The InChIKey is PITUPQCHSFHJAH-ZYFYCECWSA-N. The full InChI is InChI=1S/C27H41NO8/c1-16(8-11-21-25(31)27(15-32-27)14-26(6,7)36-21)9-13-23-34-18(3)24(19(4)35-23)28-22(30)12-10-17(2)33-20(5)29/h8-12,17-19,21,23-25,31H,13-15H2,1-7H3,(H,28,30)/b11-8+,12-10-,16-9+/t17-,18-,19+,21+,23?,24?,25+,27+/m0/s1.
What are the key properties of [(Z,2S)-5-[[(4R,6S)-2-[(2E,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-4,6-dimethyl-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] acetate?
[(Z,2S)-5-[[(4R,6S)-2-[(2E,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-4,6-dimethyl-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] acetate has a molecular weight of 507.62 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,2S)-5-[[(4R,6S)-2-[(2E,4E)-5-[(3R,4R,5R)-4-hydroxy-7,7-dimethyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-4,6-dimethyl-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] acetate is sourced from PubChem (CID 51350061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).