(5S)-5-(2-bromoprop-2-enyl)-5-[(3S)-3-hydroxy-4-methylpent-4-enyl]-3-methoxycyclopent-2-en-1-one

C15H21BrO3 — CID 57333606

IUPAC(5S)-5-(2-bromoprop-2-enyl)-5-[(3S)-3-hydroxy-4-methylpent-4-enyl]-3-methoxycyclopent-2-en-1-one
SMILESC=C(Br)C[C@]1(CC[C@H](O)C(=C)C)CC(OC)=CC1=O
InChIInChI=1S/C15H21BrO3/c1-10(2)13(17)5-6-15(8-11(3)16)9-12(19-4)7-14(15)18/h7,13,17H,1,3,5-6,8-9H2,2,4H3/t13-,15+/m0/s1
InChIKeyRSVHWMASHGRKHH-DZGCQCFKSA-N
MW329.23 g/mol
LogP3.49
Rot. Bonds7

About (5S)-5-(2-bromoprop-2-enyl)-5-[(3S)-3-hydroxy-4-methylpent-4-enyl]-3-methoxycyclopent-2-en-1-one

(5S)-5-(2-bromoprop-2-enyl)-5-[(3S)-3-hydroxy-4-methylpent-4-enyl]-3-methoxycyclopent-2-en-1-one (PubChem CID 57333606) has the molecular formula C15H21BrO3 and a molecular weight of 329.23 g/mol. Its IUPAC name is (5S)-5-(2-bromoprop-2-enyl)-5-[(3S)-3-hydroxy-4-methylpent-4-enyl]-3-methoxycyclopent-2-en-1-one.

Molecular Properties

Compound Name(5S)-5-(2-bromoprop-2-enyl)-5-[(3S)-3-hydroxy-4-methylpent-4-enyl]-3-methoxycyclopent-2-en-1-one
PubChem CID57333606
Molecular FormulaC15H21BrO3
Molecular Weight329.23 g/mol
Exact Mass328.07
IUPAC Name(5S)-5-(2-bromoprop-2-enyl)-5-[(3S)-3-hydroxy-4-methylpent-4-enyl]-3-methoxycyclopent-2-en-1-one
SMILESC=C(Br)C[C@]1(CC[C@H](O)C(=C)C)CC(OC)=CC1=O
InChIInChI=1S/C15H21BrO3/c1-10(2)13(17)5-6-15(8-11(3)16)9-12(19-4)7-14(15)18/h7,13,17H,1,3,5-6,8-9H2,2,4H3/t13-,15+/m0/s1
InChIKeyRSVHWMASHGRKHH-DZGCQCFKSA-N
XLogP3.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.23
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5S)-5-(2-bromoprop-2-enyl)-5-[(3S)-3-hydroxy-4-methylpent-4-enyl]-3-methoxycyclopent-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(2-bromoprop-2-enyl)-5-[(3S)-3-hydroxy-4-methylpent-4-enyl]-3-methoxycyclopent-2-en-1-one?
The IUPAC name of (5S)-5-(2-bromoprop-2-enyl)-5-[(3S)-3-hydroxy-4-methylpent-4-enyl]-3-methoxycyclopent-2-en-1-one (CID 57333606) is (5S)-5-(2-bromoprop-2-enyl)-5-[(3S)-3-hydroxy-4-methylpent-4-enyl]-3-methoxycyclopent-2-en-1-one.
What is the SMILES notation for (5S)-5-(2-bromoprop-2-enyl)-5-[(3S)-3-hydroxy-4-methylpent-4-enyl]-3-methoxycyclopent-2-en-1-one?
The canonical SMILES for (5S)-5-(2-bromoprop-2-enyl)-5-[(3S)-3-hydroxy-4-methylpent-4-enyl]-3-methoxycyclopent-2-en-1-one is C=C(Br)C[C@]1(CC[C@H](O)C(=C)C)CC(OC)=CC1=O.
What is the InChIKey of (5S)-5-(2-bromoprop-2-enyl)-5-[(3S)-3-hydroxy-4-methylpent-4-enyl]-3-methoxycyclopent-2-en-1-one?
The InChIKey is RSVHWMASHGRKHH-DZGCQCFKSA-N. The full InChI is InChI=1S/C15H21BrO3/c1-10(2)13(17)5-6-15(8-11(3)16)9-12(19-4)7-14(15)18/h7,13,17H,1,3,5-6,8-9H2,2,4H3/t13-,15+/m0/s1.
What are the key properties of (5S)-5-(2-bromoprop-2-enyl)-5-[(3S)-3-hydroxy-4-methylpent-4-enyl]-3-methoxycyclopent-2-en-1-one?
(5S)-5-(2-bromoprop-2-enyl)-5-[(3S)-3-hydroxy-4-methylpent-4-enyl]-3-methoxycyclopent-2-en-1-one has a molecular weight of 329.23 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(2-bromoprop-2-enyl)-5-[(3S)-3-hydroxy-4-methylpent-4-enyl]-3-methoxycyclopent-2-en-1-one is sourced from PubChem (CID 57333606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).