(4S,5S)-4-hydroxy-4-[(1S)-1-hydroxy-4-methylpent-3-enyl]-5-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)-3-nitrosocyclopent-2-en-1-one

C20H29NO5 — CID 89223653

IUPAC(4S,5S)-4-hydroxy-4-[(1S)-1-hydroxy-4-methylpent-3-enyl]-5-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)-3-nitrosocyclopent-2-en-1-one
SMILESCC(C)=CC[C@@H]1C(=O)C(C(=O)C(C)C)=C(N=O)[C@]1(O)[C@@H](O)CC=C(C)C
InChIInChI=1S/C20H29NO5/c1-11(2)7-9-14-18(24)16(17(23)13(5)6)19(21-26)20(14,25)15(22)10-8-12(3)4/h7-8,13-15,22,25H,9-10H2,1-6H3/t14-,15+,20-/m1/s1
InChIKeyQPIJSFRKTPARGY-QEEYODRMSA-N
MW363.45 g/mol
LogP3.24
Rot. Bonds8

About (4S,5S)-4-hydroxy-4-[(1S)-1-hydroxy-4-methylpent-3-enyl]-5-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)-3-nitrosocyclopent-2-en-1-one

(4S,5S)-4-hydroxy-4-[(1S)-1-hydroxy-4-methylpent-3-enyl]-5-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)-3-nitrosocyclopent-2-en-1-one (PubChem CID 89223653) has the molecular formula C20H29NO5 and a molecular weight of 363.45 g/mol. Its IUPAC name is (4S,5S)-4-hydroxy-4-[(1S)-1-hydroxy-4-methylpent-3-enyl]-5-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)-3-nitrosocyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S,5S)-4-hydroxy-4-[(1S)-1-hydroxy-4-methylpent-3-enyl]-5-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)-3-nitrosocyclopent-2-en-1-one
PubChem CID89223653
Molecular FormulaC20H29NO5
Molecular Weight363.45 g/mol
Exact Mass363.20
IUPAC Name(4S,5S)-4-hydroxy-4-[(1S)-1-hydroxy-4-methylpent-3-enyl]-5-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)-3-nitrosocyclopent-2-en-1-one
SMILESCC(C)=CC[C@@H]1C(=O)C(C(=O)C(C)C)=C(N=O)[C@]1(O)[C@@H](O)CC=C(C)C
InChIInChI=1S/C20H29NO5/c1-11(2)7-9-14-18(24)16(17(23)13(5)6)19(21-26)20(14,25)15(22)10-8-12(3)4/h7-8,13-15,22,25H,9-10H2,1-6H3/t14-,15+,20-/m1/s1
InChIKeyQPIJSFRKTPARGY-QEEYODRMSA-N
XLogP3.24
TPSA104.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-hydroxy-4-[(1S)-1-hydroxy-4-methylpent-3-enyl]-5-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)-3-nitrosocyclopent-2-en-1-one?
The IUPAC name of (4S,5S)-4-hydroxy-4-[(1S)-1-hydroxy-4-methylpent-3-enyl]-5-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)-3-nitrosocyclopent-2-en-1-one (CID 89223653) is (4S,5S)-4-hydroxy-4-[(1S)-1-hydroxy-4-methylpent-3-enyl]-5-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)-3-nitrosocyclopent-2-en-1-one.
What is the SMILES notation for (4S,5S)-4-hydroxy-4-[(1S)-1-hydroxy-4-methylpent-3-enyl]-5-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)-3-nitrosocyclopent-2-en-1-one?
The canonical SMILES for (4S,5S)-4-hydroxy-4-[(1S)-1-hydroxy-4-methylpent-3-enyl]-5-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)-3-nitrosocyclopent-2-en-1-one is CC(C)=CC[C@@H]1C(=O)C(C(=O)C(C)C)=C(N=O)[C@]1(O)[C@@H](O)CC=C(C)C.
What is the InChIKey of (4S,5S)-4-hydroxy-4-[(1S)-1-hydroxy-4-methylpent-3-enyl]-5-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)-3-nitrosocyclopent-2-en-1-one?
The InChIKey is QPIJSFRKTPARGY-QEEYODRMSA-N. The full InChI is InChI=1S/C20H29NO5/c1-11(2)7-9-14-18(24)16(17(23)13(5)6)19(21-26)20(14,25)15(22)10-8-12(3)4/h7-8,13-15,22,25H,9-10H2,1-6H3/t14-,15+,20-/m1/s1.
What are the key properties of (4S,5S)-4-hydroxy-4-[(1S)-1-hydroxy-4-methylpent-3-enyl]-5-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)-3-nitrosocyclopent-2-en-1-one?
(4S,5S)-4-hydroxy-4-[(1S)-1-hydroxy-4-methylpent-3-enyl]-5-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)-3-nitrosocyclopent-2-en-1-one has a molecular weight of 363.45 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-hydroxy-4-[(1S)-1-hydroxy-4-methylpent-3-enyl]-5-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)-3-nitrosocyclopent-2-en-1-one is sourced from PubChem (CID 89223653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).